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

C24H27ClFN5O3 — CID 140947554

IUPAC1-[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
SMILESCOCCN1CC(c2ccc(Cl)c(F)c2)[C@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C1
InChIInChI=1S/C24H27ClFN5O3/c1-15-22(31(29-23(15)32)17-6-4-3-5-7-17)28-24(33)27-21-14-30(10-11-34-2)13-18(21)16-8-9-19(25)20(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,29,32)(H2,27,28,33)/t18?,21-/m1/s1
InChIKeyOTRAWHQITPOYBF-BDPMCISCSA-N
MW487.96 g/mol
LogP3.50
Rot. Bonds7

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

1-[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea (PubChem CID 140947554) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is 1-[(3S)-4-(4-chloro-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)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
PubChem CID140947554
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name1-[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
SMILESCOCCN1CC(c2ccc(Cl)c(F)c2)[C@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C1
InChIInChI=1S/C24H27ClFN5O3/c1-15-22(31(29-23(15)32)17-6-4-3-5-7-17)28-24(33)27-21-14-30(10-11-34-2)13-18(21)16-8-9-19(25)20(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,29,32)(H2,27,28,33)/t18?,21-/m1/s1
InChIKeyOTRAWHQITPOYBF-BDPMCISCSA-N
XLogP3.50
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-chloro-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)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea (CID 140947554) is 1-[(3S)-4-(4-chloro-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)-4-(4-chloro-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)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea is COCCN1CC(c2ccc(Cl)c(F)c2)[C@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
The InChIKey is OTRAWHQITPOYBF-BDPMCISCSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-15-22(31(29-23(15)32)17-6-4-3-5-7-17)28-24(33)27-21-14-30(10-11-34-2)13-18(21)16-8-9-19(25)20(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,29,32)(H2,27,28,33)/t18?,21-/m1/s1.
What are the key properties of 1-[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
1-[(3S)-4-(4-chloro-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 487.96 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(4-chloro-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 140947554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).