(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride

C18H31ClN4O — CID 120936219

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)C1CCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl
InChIInChI=1S/C18H30N4O.ClH/c1-12(2)13-4-6-15(7-5-13)21-18(23)17-10-19-9-16(17)14-8-20-22(3)11-14;/h8,11-13,15-17,19H,4-7,9-10H2,1-3H3,(H,21,23);1H/t13?,15?,16-,17+;/m1./s1
InChIKeyXVHVZSQJUWQSTK-WHCVVOEQSA-N
MW354.93 g/mol
LogP2.48
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120936219) has the molecular formula C18H31ClN4O and a molecular weight of 354.93 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120936219
Molecular FormulaC18H31ClN4O
Molecular Weight354.93 g/mol
Exact Mass354.22
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)C1CCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl
InChIInChI=1S/C18H30N4O.ClH/c1-12(2)13-4-6-15(7-5-13)21-18(23)17-10-19-9-16(17)14-8-20-22(3)11-14;/h8,11-13,15-17,19H,4-7,9-10H2,1-3H3,(H,21,23);1H/t13?,15?,16-,17+;/m1./s1
InChIKeyXVHVZSQJUWQSTK-WHCVVOEQSA-N
XLogP2.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920204
(3R,4S)-N-(3-methylcyclobutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933475
(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919648
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
(3R,4S)-N-(1-cyclopropylpyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940157
(3R,4S)-N-(3-cyclohexylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935798
(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933798
(3R,4S)-N-(2-methylcyclopropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925495
(3R,4S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919602
(3R,4S)-N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918896
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride (CID 120936219) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride is CC(C)C1CCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XVHVZSQJUWQSTK-WHCVVOEQSA-N. The full InChI is InChI=1S/C18H30N4O.ClH/c1-12(2)13-4-6-15(7-5-13)21-18(23)17-10-19-9-16(17)14-8-20-22(3)11-14;/h8,11-13,15-17,19H,4-7,9-10H2,1-3H3,(H,21,23);1H/t13?,15?,16-,17+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 354.93 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120936219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).