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

C24H24F2N6O3 — CID 71041579

IUPAC1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C#N)c(=O)[nH]n2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H24F2N6O3/c1-35-10-9-31-13-18(15-7-8-19(25)20(26)11-15)21(14-31)28-24(34)29-22-17(12-27)23(33)30-32(22)16-5-3-2-4-6-16/h2-8,11,18,21H,9-10,13-14H2,1H3,(H,30,33)(H2,28,29,34)/t18-,21+/m0/s1
InChIKeyYTXSOECSSFYEFJ-GHTZIAJQSA-N
MW482.49 g/mol
LogP2.55
Rot. Bonds7

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

1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041579) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041579
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C#N)c(=O)[nH]n2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H24F2N6O3/c1-35-10-9-31-13-18(15-7-8-19(25)20(26)11-15)21(14-31)28-24(34)29-22-17(12-27)23(33)30-32(22)16-5-3-2-4-6-16/h2-8,11,18,21H,9-10,13-14H2,1H3,(H,30,33)(H2,28,29,34)/t18-,21+/m0/s1
InChIKeyYTXSOECSSFYEFJ-GHTZIAJQSA-N
XLogP2.55
TPSA115.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041579) is 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C#N)c(=O)[nH]n2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is YTXSOECSSFYEFJ-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-35-10-9-31-13-18(15-7-8-19(25)20(26)11-15)21(14-31)28-24(34)29-22-17(12-27)23(33)30-32(22)16-5-3-2-4-6-16/h2-8,11,18,21H,9-10,13-14H2,1H3,(H,30,33)(H2,28,29,34)/t18-,21+/m0/s1.
What are the key properties of 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 482.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).