(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C20H24N4O2 — CID 120951893

IUPAC(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CN(C(=O)c3ccc(C4CCC4)cc3)C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C20H24N4O2/c1-23-10-16(9-22-23)17-11-24(12-18(17)19(21)25)20(26)15-7-5-14(6-8-15)13-3-2-4-13/h5-10,13,17-18H,2-4,11-12H2,1H3,(H2,21,25)/t17-,18+/m1/s1
InChIKeyFQINKHJZOPMADO-MSOLQXFVSA-N
MW352.44 g/mol
LogP2.03
Rot. Bonds4

About (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120951893) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120951893
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CN(C(=O)c3ccc(C4CCC4)cc3)C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C20H24N4O2/c1-23-10-16(9-22-23)17-11-24(12-18(17)19(21)25)20(26)15-7-5-14(6-8-15)13-3-2-4-13/h5-10,13,17-18H,2-4,11-12H2,1H3,(H2,21,25)/t17-,18+/m1/s1
InChIKeyFQINKHJZOPMADO-MSOLQXFVSA-N
XLogP2.03
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120963523
(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 128528501
(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 154796944
1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
1-methyl-5-[4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]pyridin-2-one
CID 127339699
(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 120963535
(4-cyclohexylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 86877330
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922401
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-methylquinolin-6-yl)methyl]pyrrolidine-3-carboxamide
CID 154801731

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120951893) is (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CN(C(=O)c3ccc(C4CCC4)cc3)C[C@@H]2C(N)=O)cn1.
What is the InChIKey of (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is FQINKHJZOPMADO-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-23-10-16(9-22-23)17-11-24(12-18(17)19(21)25)20(26)15-7-5-14(6-8-15)13-3-2-4-13/h5-10,13,17-18H,2-4,11-12H2,1H3,(H2,21,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120951893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).