3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine

C29H31Cl2N5 — CID 58179731

IUPAC3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nn(C4CCCCC4)cc3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C29H31Cl2N5/c1-35(2)17-19-11-13-20(14-12-19)21-15-24(29(32)33-16-21)28-25(23-9-6-10-26(30)27(23)31)18-36(34-28)22-7-4-3-5-8-22/h6,9-16,18,22H,3-5,7-8,17H2,1-2H3,(H2,32,33)
InChIKeyNRKFWSPODLQHHR-UHFFFAOYSA-N
MW520.51 g/mol
LogP7.73
Rot. Bonds6

About 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine

3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (PubChem CID 58179731) has the molecular formula C29H31Cl2N5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
PubChem CID58179731
Molecular FormulaC29H31Cl2N5
Molecular Weight520.51 g/mol
Exact Mass519.20
IUPAC Name3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nn(C4CCCCC4)cc3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C29H31Cl2N5/c1-35(2)17-19-11-13-20(14-12-19)21-15-24(29(32)33-16-21)28-25(23-9-6-10-26(30)27(23)31)18-36(34-28)22-7-4-3-5-8-22/h6,9-16,18,22H,3-5,7-8,17H2,1-2H3,(H2,32,33)
InChIKeyNRKFWSPODLQHHR-UHFFFAOYSA-N
XLogP7.73
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (CID 58179731) is 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is CN(C)Cc1ccc(-c2cnc(N)c(-c3nn(C4CCCCC4)cc3-c3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The InChIKey is NRKFWSPODLQHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5/c1-35(2)17-19-11-13-20(14-12-19)21-15-24(29(32)33-16-21)28-25(23-9-6-10-26(30)27(23)31)18-36(34-28)22-7-4-3-5-8-22/h6,9-16,18,22H,3-5,7-8,17H2,1-2H3,(H2,32,33).
What are the key properties of 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine has a molecular weight of 520.51 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclohexyl-4-(2,3-dichlorophenyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 58179731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).