tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

C48H56Cl2N10O8S2 — CID 158574740

IUPACtert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(S(C)(=O)=O)n2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/2C24H28ClN5O4S/c2*1-24(2,3)34-23(31)30-13-10-16(11-14-30)21-19(18-9-12-26-22(27-18)35(4,32)33)20(28-29-21)15-5-7-17(25)8-6-15/h2*5-9,12,16H,10-11,13-14H2,1-4H3,(H,28,29)
InChIKeyHSNDWKGAHHIMOQ-UHFFFAOYSA-N
MW1036.08 g/mol
LogP9.41
Rot. Bonds8

About tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 158574740) has the molecular formula C48H56Cl2N10O8S2 and a molecular weight of 1036.08 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID158574740
Molecular FormulaC48H56Cl2N10O8S2
Molecular Weight1036.08 g/mol
Exact Mass1034.31
IUPAC Nametert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(S(C)(=O)=O)n2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/2C24H28ClN5O4S/c2*1-24(2,3)34-23(31)30-13-10-16(11-14-30)21-19(18-9-12-26-22(27-18)35(4,32)33)20(28-29-21)15-5-7-17(25)8-6-15/h2*5-9,12,16H,10-11,13-14H2,1-4H3,(H,28,29)
InChIKeyHSNDWKGAHHIMOQ-UHFFFAOYSA-N
XLogP9.41
TPSA236.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.08
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 46884779
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
CID 10322807
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
CID 22037518
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503
(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride
CID 70209192
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 90169799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 158574740) is tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(S(C)(=O)=O)n2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(S(C)(=O)=O)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HSNDWKGAHHIMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28ClN5O4S/c2*1-24(2,3)34-23(31)30-13-10-16(11-14-30)21-19(18-9-12-26-22(27-18)35(4,32)33)20(28-29-21)15-5-7-17(25)8-6-15/h2*5-9,12,16H,10-11,13-14H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1036.08 g/mol, XLogP of 9.41, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158574740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).