tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine

C58H62Cl4N14O6 — CID 158118613

IUPACtert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.Cc1cnc(Cc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)nc1Cl.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1Nc1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H21ClN4O2.C19H20ClN5O2.C14H17N3O2.C5H4Cl2N2/c1-13-10-22-17(24-18(13)21)9-14-5-7-15(8-6-14)16-11-23-25(12-16)19(26)27-20(2,3)4;1-12-9-21-17(20)24-16(12)23-15-7-5-13(6-8-15)14-10-22-25(11-14)18(26)27-19(2,3)4;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10;1-3-2-8-5(7)9-4(3)6/h5-8,10-12H,9H2,1-4H3;5-11H,1-4H3,(H,21,23,24);4-9H,15H2,1-3H3;2H,1H3
InChIKeyFRIGGPVCOVQPOA-UHFFFAOYSA-N
MW1193.04 g/mol
LogP14.51
Rot. Bonds7

About tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine

tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine (PubChem CID 158118613) has the molecular formula C58H62Cl4N14O6 and a molecular weight of 1193.04 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine
PubChem CID158118613
Molecular FormulaC58H62Cl4N14O6
Molecular Weight1193.04 g/mol
Exact Mass1190.37
IUPAC Nametert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.Cc1cnc(Cc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)nc1Cl.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1Nc1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H21ClN4O2.C19H20ClN5O2.C14H17N3O2.C5H4Cl2N2/c1-13-10-22-17(24-18(13)21)9-14-5-7-15(8-6-14)16-11-23-25(12-16)19(26)27-20(2,3)4;1-12-9-21-17(20)24-16(12)23-15-7-5-13(6-8-15)14-10-22-25(11-14)18(26)27-19(2,3)4;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10;1-3-2-8-5(7)9-4(3)6/h5-8,10-12H,9H2,1-4H3;5-11H,1-4H3,(H,21,23,24);4-9H,15H2,1-3H3;2H,1H3
InChIKeyFRIGGPVCOVQPOA-UHFFFAOYSA-N
XLogP14.51
TPSA247.75 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.04
LogP ≤ 514.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine with MolForge

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Related Compounds

4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;3,3-difluoroazetidine;5-fluoro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylethanamine;dihydrochloride
CID 157996710
1,1-dimethylethyl 4-(5-{4-[3-(4-{[(dimethylamino)carbonyl]amino}phenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl}-2-pyrimidinyl)-1-piperazinecarboxylate
CID 68999050
Tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 90399206
Tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 142395489
Tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 142395572
Tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 142395627
Tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen
CID 142395633
Tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142395635
Tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine
CID 157177654
Tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 157331691
tert-butyl 4-[4-[(2-chloro-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate;2-chloro-N-[4-(1H-pyrazol-4-yl)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine;4-(1H-pyrazol-4-yl)aniline
CID 157565461

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine?
The IUPAC name of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine (CID 158118613) is tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine is CC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.Cc1cnc(Cc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)nc1Cl.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1Nc1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine?
The InChIKey is FRIGGPVCOVQPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2.C19H20ClN5O2.C14H17N3O2.C5H4Cl2N2/c1-13-10-22-17(24-18(13)21)9-14-5-7-15(8-6-14)16-11-23-25(12-16)19(26)27-20(2,3)4;1-12-9-21-17(20)24-16(12)23-15-7-5-13(6-8-15)14-10-22-25(11-14)18(26)27-19(2,3)4;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10;1-3-2-8-5(7)9-4(3)6/h5-8,10-12H,9H2,1-4H3;5-11H,1-4H3,(H,21,23,24);4-9H,15H2,1-3H3;2H,1H3.
What are the key properties of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine?
tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine has a molecular weight of 1193.04 g/mol, XLogP of 14.51, 7 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine is sourced from PubChem (CID 158118613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).