3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide

C20H21ClN6O — CID 59579878

IUPAC3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide
SMILESO=C(NCC1(c2cccnc2)CCCCC1)c1cn(-c2ncccn2)nc1Cl
InChIInChI=1S/C20H21ClN6O/c21-17-16(13-27(26-17)19-23-10-5-11-24-19)18(28)25-14-20(7-2-1-3-8-20)15-6-4-9-22-12-15/h4-6,9-13H,1-3,7-8,14H2,(H,25,28)
InChIKeySRXDSRDHQWTMST-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.34
Rot. Bonds5

About 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide

3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide (PubChem CID 59579878) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide
PubChem CID59579878
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide
SMILESO=C(NCC1(c2cccnc2)CCCCC1)c1cn(-c2ncccn2)nc1Cl
InChIInChI=1S/C20H21ClN6O/c21-17-16(13-27(26-17)19-23-10-5-11-24-19)18(28)25-14-20(7-2-1-3-8-20)15-6-4-9-22-12-15/h4-6,9-13H,1-3,7-8,14H2,(H,25,28)
InChIKeySRXDSRDHQWTMST-UHFFFAOYSA-N
XLogP3.34
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(4-chlorophenyl)cyclohexyl]methyl]-4-methyl-1-pyrimidin-2-ylindole-3-carboxamide
CID 25190235
N-[(1-pyridin-3-ylcyclohexyl)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-5-carboxamide
CID 70862771
2-chloro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 847347
2-(dimethylamino)-N-[(1-pyridin-3-ylcyclopropyl)methyl]acetamide
CID 110479717
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 113090713
6-methyl-N-[(1-pyridin-3-ylcyclopropyl)methyl]pyridine-2-carboxamide
CID 110483045
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-pyridin-3-ylcyclopentyl)methyl]urea
CID 14977528
2-methyl-N-[(1-pyridin-3-ylcyclohexyl)methyl]propan-1-amine
CID 80522632
N-methyl-1-(1-pyridin-3-ylcyclobutyl)methanamine
CID 80522291
5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 91952899
4-chloro-5-fluoro-N-[(1-phenylcyclopropyl)methyl]pyridine-3-carboxamide
CID 126828456
2-(6-oxo-1H-pyridin-3-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 143748412

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide?
The IUPAC name of 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide (CID 59579878) is 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide is O=C(NCC1(c2cccnc2)CCCCC1)c1cn(-c2ncccn2)nc1Cl.
What is the InChIKey of 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide?
The InChIKey is SRXDSRDHQWTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c21-17-16(13-27(26-17)19-23-10-5-11-24-19)18(28)25-14-20(7-2-1-3-8-20)15-6-4-9-22-12-15/h4-6,9-13H,1-3,7-8,14H2,(H,25,28).
What are the key properties of 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide?
3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 59579878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).