(2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

C22H32N4O2 — CID 45254415

IUPAC(2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCc1cc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)n[nH]1
InChIInChI=1S/C22H32N4O2/c1-2-3-4-5-6-7-18-14-19(26-25-18)17-10-8-16(9-11-17)15-24-22(28)21-20(27)12-13-23-21/h8-11,14,20-21,23,27H,2-7,12-13,15H2,1H3,(H,24,28)(H,25,26)/t20-,21-/m0/s1
InChIKeyADKAYZAWHVBIIY-SFTDATJTSA-N
MW384.52 g/mol
LogP2.93
Rot. Bonds10

About (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 45254415) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID45254415
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCc1cc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)n[nH]1
InChIInChI=1S/C22H32N4O2/c1-2-3-4-5-6-7-18-14-19(26-25-18)17-10-8-16(9-11-17)15-24-22(28)21-20(27)12-13-23-21/h8-11,14,20-21,23,27H,2-7,12-13,15H2,1H3,(H,24,28)(H,25,26)/t20-,21-/m0/s1
InChIKeyADKAYZAWHVBIIY-SFTDATJTSA-N
XLogP2.93
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 45254415) is (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is CCCCCCCc1cc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)n[nH]1.
What is the InChIKey of (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ADKAYZAWHVBIIY-SFTDATJTSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-2-3-4-5-6-7-18-14-19(26-25-18)17-10-8-16(9-11-17)15-24-22(28)21-20(27)12-13-23-21/h8-11,14,20-21,23,27H,2-7,12-13,15H2,1H3,(H,24,28)(H,25,26)/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45254415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).