1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide

C22H25ClN6O2 — CID 91312858

IUPAC1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide
SMILESCNC1CCN(c2ncc(NC(=O)c3nn(-c4ccc(Cl)cc4)cc3CO)cc2C)C1
InChIInChI=1S/C22H25ClN6O2/c1-14-9-18(10-25-21(14)28-8-7-17(12-28)24-2)26-22(31)20-15(13-30)11-29(27-20)19-5-3-16(23)4-6-19/h3-6,9-11,17,24,30H,7-8,12-13H2,1-2H3,(H,26,31)
InChIKeyBUISVJPFQPZKPA-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.77
Rot. Bonds6

About 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide

1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 91312858) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide
PubChem CID91312858
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide
SMILESCNC1CCN(c2ncc(NC(=O)c3nn(-c4ccc(Cl)cc4)cc3CO)cc2C)C1
InChIInChI=1S/C22H25ClN6O2/c1-14-9-18(10-25-21(14)28-8-7-17(12-28)24-2)26-22(31)20-15(13-30)11-29(27-20)19-5-3-16(23)4-6-19/h3-6,9-11,17,24,30H,7-8,12-13H2,1-2H3,(H,26,31)
InChIKeyBUISVJPFQPZKPA-UHFFFAOYSA-N
XLogP2.77
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 67355969
1-(4-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxamide
CID 141268275
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490627
2-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-N-[5-methyl-6-(4-propylpiperidin-1-yl)-3-pyridinyl]-2H-pyrrole-4-carboxamide
CID 160740626
4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 58386139
1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-[6-(4-hydroxypiperidin-1-yl)-5-methyl-3-pyridinyl]ethanone
CID 161108149
1-(3,5-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60862129
1-(4-chlorophenyl)-N-(6-cyclohexyl-5-methyl-3-pyridinyl)-5-methylpyrazole-4-carboxamide
CID 157416031
1-(5-chloro-2-methylphenyl)-N-methylpyrrolidin-3-amine
CID 60862449
1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
CID 160870802
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
1-(3,4-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60860458

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide (CID 91312858) is 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide is CNC1CCN(c2ncc(NC(=O)c3nn(-c4ccc(Cl)cc4)cc3CO)cc2C)C1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is BUISVJPFQPZKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-14-9-18(10-25-21(14)28-8-7-17(12-28)24-2)26-22(31)20-15(13-30)11-29(27-20)19-5-3-16(23)4-6-19/h3-6,9-11,17,24,30H,7-8,12-13H2,1-2H3,(H,26,31).
What are the key properties of 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide?
1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(hydroxymethyl)-N-[5-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 91312858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).