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

C20H27N5O — CID 120941945

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC2CCCN(c3ccccc3)C2)cn1
InChIInChI=1S/C20H27N5O/c1-24-13-15(10-22-24)18-11-21-12-19(18)20(26)23-16-6-5-9-25(14-16)17-7-3-2-4-8-17/h2-4,7-8,10,13,16,18-19,21H,5-6,9,11-12,14H2,1H3,(H,23,26)/t16?,18-,19+/m1/s1
InChIKeyQEPHMUWLIGCOHX-VITQDTLGSA-N
MW353.47 g/mol
LogP1.51
Rot. Bonds4

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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide (PubChem CID 120941945) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide
PubChem CID120941945
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC2CCCN(c3ccccc3)C2)cn1
InChIInChI=1S/C20H27N5O/c1-24-13-15(10-22-24)18-11-21-12-19(18)20(26)23-16-6-5-9-25(14-16)17-7-3-2-4-8-17/h2-4,7-8,10,13,16,18-19,21H,5-6,9,11-12,14H2,1H3,(H,23,26)/t16?,18-,19+/m1/s1
InChIKeyQEPHMUWLIGCOHX-VITQDTLGSA-N
XLogP1.51
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxo-1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120932997
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-N-(1-cyclopropylpyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940157
(3R,4S)-N-(3-methylcyclobutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933475
(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)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933798
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120936219
(3R,4S)-N-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935424
(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933888
1-methyl-N-(1-phenylpiperidin-3-yl)piperidine-4-carboxamide
CID 167845265
(3R,4S)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120930292

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide (CID 120941945) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2CCCN(c3ccccc3)C2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is QEPHMUWLIGCOHX-VITQDTLGSA-N. The full InChI is InChI=1S/C20H27N5O/c1-24-13-15(10-22-24)18-11-21-12-19(18)20(26)23-16-6-5-9-25(14-16)17-7-3-2-4-8-17/h2-4,7-8,10,13,16,18-19,21H,5-6,9,11-12,14H2,1H3,(H,23,26)/t16?,18-,19+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120941945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).