1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea

C24H28FN5O3 — CID 71041580

IUPAC1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C24H28FN5O3/c1-16-22(30(28-23(16)31)19-9-4-3-5-10-19)27-24(32)26-21-15-29(11-12-33-2)14-20(21)17-7-6-8-18(25)13-17/h3-10,13,20-21H,11-12,14-15H2,1-2H3,(H,28,31)(H2,26,27,32)/t20-,21+/m0/s1
InChIKeyHIHSIUUJZCQIBY-LEWJYISDSA-N
MW453.52 g/mol
LogP2.85
Rot. Bonds7

About 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea

1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea (PubChem CID 71041580) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
PubChem CID71041580
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C24H28FN5O3/c1-16-22(30(28-23(16)31)19-9-4-3-5-10-19)27-24(32)26-21-15-29(11-12-33-2)14-20(21)17-7-6-8-18(25)13-17/h3-10,13,20-21H,11-12,14-15H2,1-2H3,(H,28,31)(H2,26,27,32)/t20-,21+/m0/s1
InChIKeyHIHSIUUJZCQIBY-LEWJYISDSA-N
XLogP2.85
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea (CID 71041580) is 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
The InChIKey is HIHSIUUJZCQIBY-LEWJYISDSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-16-22(30(28-23(16)31)19-9-4-3-5-10-19)27-24(32)26-21-15-29(11-12-33-2)14-20(21)17-7-6-8-18(25)13-17/h3-10,13,20-21H,11-12,14-15H2,1-2H3,(H,28,31)(H2,26,27,32)/t20-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea has a molecular weight of 453.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 71041580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).