(3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H27FN4O4 — CID 89476608

IUPAC(3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCCO)c2)c1
InChIInChI=1S/C25H27FN4O4/c1-2-4-16-5-3-6-17(11-16)21-14-23(28-25(33)18-12-24(32)27-15-18)29-30(21)19-7-8-20(26)22(13-19)34-10-9-31/h3,5-8,11,13-14,18,31H,2,4,9-10,12,15H2,1H3,(H,27,32)(H,28,29,33)/t18-/m0/s1
InChIKeyPKPQXJSLNFNQNA-SFHVURJKSA-N
MW466.51 g/mol
LogP3.08
Rot. Bonds9

About (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476608) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476608
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name(3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCCO)c2)c1
InChIInChI=1S/C25H27FN4O4/c1-2-4-16-5-3-6-17(11-16)21-14-23(28-25(33)18-12-24(32)27-15-18)29-30(21)19-7-8-20(26)22(13-19)34-10-9-31/h3,5-8,11,13-14,18,31H,2,4,9-10,12,15H2,1H3,(H,27,32)(H,28,29,33)/t18-/m0/s1
InChIKeyPKPQXJSLNFNQNA-SFHVURJKSA-N
XLogP3.08
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476608) is (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCCO)c2)c1.
What is the InChIKey of (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PKPQXJSLNFNQNA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-2-4-16-5-3-6-17(11-16)21-14-23(28-25(33)18-12-24(32)27-15-18)29-30(21)19-7-8-20(26)22(13-19)34-10-9-31/h3,5-8,11,13-14,18,31H,2,4,9-10,12,15H2,1H3,(H,27,32)(H,28,29,33)/t18-/m0/s1.
What are the key properties of (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).