5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide

C20H22ClN7O — CID 71765444

IUPAC5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(N3CCCC3)nc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN7O/c21-14-4-3-5-15(10-14)25-20-17(18(22)29)19(26-27-20)24-12-13-6-7-16(23-11-13)28-8-1-2-9-28/h3-7,10-11H,1-2,8-9,12H2,(H2,22,29)(H3,24,25,26,27)
InChIKeyPFAUWMONVHQTEO-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.51
Rot. Bonds7

About 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide

5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 71765444) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID71765444
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(N3CCCC3)nc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN7O/c21-14-4-3-5-15(10-14)25-20-17(18(22)29)19(26-27-20)24-12-13-6-7-16(23-11-13)28-8-1-2-9-28/h3-7,10-11H,1-2,8-9,12H2,(H2,22,29)(H3,24,25,26,27)
InChIKeyPFAUWMONVHQTEO-UHFFFAOYSA-N
XLogP3.51
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chloroanilino)-3-(1H-pyrrol-2-ylmethylamino)-1H-pyrazole-4-carboxamide
CID 71765595
5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide
CID 71765484
3-[(4-hydroxyphenyl)methylamino]-5-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 121432052
3-[(3-chlorophenyl)sulfonylamino]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 38529778
[2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133317596
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121432035
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 121410200
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
2-(2,5-dichlorophenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 37481539
1-(3-chlorophenyl)-3-[[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]methyl]urea
CID 94075682
5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide (CID 71765444) is 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(NCc2ccc(N3CCCC3)nc2)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is PFAUWMONVHQTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c21-14-4-3-5-15(10-14)25-20-17(18(22)29)19(26-27-20)24-12-13-6-7-16(23-11-13)28-8-1-2-9-28/h3-7,10-11H,1-2,8-9,12H2,(H2,22,29)(H3,24,25,26,27).
What are the key properties of 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide?
5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 411.90 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71765444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).