(3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide

C30H30N4O3 — CID 89476589

IUPAC(3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C30H30N4O3/c1-2-8-21-11-6-12-23(15-21)27-18-28(32-30(36)24-16-29(35)31-19-24)33-34(27)25-13-7-14-26(17-25)37-20-22-9-4-3-5-10-22/h3-7,9-15,17-18,24H,2,8,16,19-20H2,1H3,(H,31,35)(H,32,33,36)/t24-/m0/s1
InChIKeyHZRVGIWTUGPTEL-DEOSSOPVSA-N
MW494.60 g/mol
LogP5.15
Rot. Bonds9

About (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide

(3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 89476589) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID89476589
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name(3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C30H30N4O3/c1-2-8-21-11-6-12-23(15-21)27-18-28(32-30(36)24-16-29(35)31-19-24)33-34(27)25-13-7-14-26(17-25)37-20-22-9-4-3-5-10-22/h3-7,9-15,17-18,24H,2,8,16,19-20H2,1H3,(H,31,35)(H,32,33,36)/t24-/m0/s1
InChIKeyHZRVGIWTUGPTEL-DEOSSOPVSA-N
XLogP5.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide (CID 89476589) is (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide is CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is HZRVGIWTUGPTEL-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-2-8-21-11-6-12-23(15-21)27-18-28(32-30(36)24-16-29(35)31-19-24)33-34(27)25-13-7-14-26(17-25)37-20-22-9-4-3-5-10-22/h3-7,9-15,17-18,24H,2,8,16,19-20H2,1H3,(H,31,35)(H,32,33,36)/t24-/m0/s1.
What are the key properties of (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
(3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-[1-(3-phenylmethoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 89476589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).