(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C21H28N4O — CID 120933888

IUPAC(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC2CCCC2Cc2ccccc2)cn1
InChIInChI=1S/C21H28N4O/c1-25-14-17(11-23-25)18-12-22-13-19(18)21(26)24-20-9-5-8-16(20)10-15-6-3-2-4-7-15/h2-4,6-7,11,14,16,18-20,22H,5,8-10,12-13H2,1H3,(H,24,26)/t16?,18-,19+,20?/m1/s1
InChIKeyAOZCDEQUZBGOGY-BUGOSIMFSA-N
MW352.48 g/mol
LogP2.25
Rot. Bonds5

About (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120933888) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120933888
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC2CCCC2Cc2ccccc2)cn1
InChIInChI=1S/C21H28N4O/c1-25-14-17(11-23-25)18-12-22-13-19(18)21(26)24-20-9-5-8-16(20)10-15-6-3-2-4-7-15/h2-4,6-7,11,14,16,18-20,22H,5,8-10,12-13H2,1H3,(H,24,26)/t16?,18-,19+,20?/m1/s1
InChIKeyAOZCDEQUZBGOGY-BUGOSIMFSA-N
XLogP2.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120933888) is (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2CCCC2Cc2ccccc2)cn1.
What is the InChIKey of (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is AOZCDEQUZBGOGY-BUGOSIMFSA-N. The full InChI is InChI=1S/C21H28N4O/c1-25-14-17(11-23-25)18-12-22-13-19(18)21(26)24-20-9-5-8-16(20)10-15-6-3-2-4-7-15/h2-4,6-7,11,14,16,18-20,22H,5,8-10,12-13H2,1H3,(H,24,26)/t16?,18-,19+,20?/m1/s1.
What are the key properties of (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120933888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).