2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine

C33H29Cl3F6N12O4 — CID 161105718

IUPAC2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
SMILESC.Cc1cc(C(F)(F)F)nn1-c1ccc(CN)cc1.Cc1cc(C(F)(F)F)nn1-c1ccc(CNc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C16H12ClF3N6O2.C12H12F3N3.C4HCl2N3O2.CH4/c1-9-6-13(16(18,19)20)24-25(9)11-4-2-10(3-5-11)7-21-14-12(26(27)28)8-22-15(17)23-14;1-8-6-11(12(13,14)15)17-18(8)10-4-2-9(7-16)3-5-10;5-3-2(9(10)11)1-7-4(6)8-3;/h2-6,8H,7H2,1H3,(H,21,22,23);2-6H,7,16H2,1H3;1H;1H4
InChIKeyUJAFHCAZJNFYNU-UHFFFAOYSA-N
MW878.02 g/mol
LogP9.15
Rot. Bonds8

About 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine

2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine (PubChem CID 161105718) has the molecular formula C33H29Cl3F6N12O4 and a molecular weight of 878.02 g/mol. Its IUPAC name is 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
PubChem CID161105718
Molecular FormulaC33H29Cl3F6N12O4
Molecular Weight878.02 g/mol
Exact Mass876.14
IUPAC Name2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
SMILESC.Cc1cc(C(F)(F)F)nn1-c1ccc(CN)cc1.Cc1cc(C(F)(F)F)nn1-c1ccc(CNc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C16H12ClF3N6O2.C12H12F3N3.C4HCl2N3O2.CH4/c1-9-6-13(16(18,19)20)24-25(9)11-4-2-10(3-5-11)7-21-14-12(26(27)28)8-22-15(17)23-14;1-8-6-11(12(13,14)15)17-18(8)10-4-2-9(7-16)3-5-10;5-3-2(9(10)11)1-7-4(6)8-3;/h2-6,8H,7H2,1H3,(H,21,22,23);2-6H,7,16H2,1H3;1H;1H4
InChIKeyUJAFHCAZJNFYNU-UHFFFAOYSA-N
XLogP9.15
TPSA211.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.02
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine with MolForge

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Related Compounds

CID 137650634
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CID 69059053
CID 69059053
CID 69274291
CID 69274291
CID 86720047
CID 86720047
CID 87074596
CID 87074596
CID 87779296
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CID 90723979
CID 90723979
CID 91441660
CID 91441660
CID 117632423
CID 117632423
CID 118693278
CID 118693278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The IUPAC name of 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine (CID 161105718) is 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine.
What is the SMILES notation for 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The canonical SMILES for 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine is C.Cc1cc(C(F)(F)F)nn1-c1ccc(CN)cc1.Cc1cc(C(F)(F)F)nn1-c1ccc(CNc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The InChIKey is UJAFHCAZJNFYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O2.C12H12F3N3.C4HCl2N3O2.CH4/c1-9-6-13(16(18,19)20)24-25(9)11-4-2-10(3-5-11)7-21-14-12(26(27)28)8-22-15(17)23-14;1-8-6-11(12(13,14)15)17-18(8)10-4-2-9(7-16)3-5-10;5-3-2(9(10)11)1-7-4(6)8-3;/h2-6,8H,7H2,1H3,(H,21,22,23);2-6H,7,16H2,1H3;1H;1H4.
What are the key properties of 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine has a molecular weight of 878.02 g/mol, XLogP of 9.15, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine is sourced from PubChem (CID 161105718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).