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

C24H24F2N6O3 — CID 129080552

IUPAC1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCC[C@@]1(c2ccc(F)c(F)c2)CNC[C@H]1NC(=O)Nc1c(C#N)c(=O)[nH]n1-c1ccccc1
InChIInChI=1S/C24H24F2N6O3/c1-35-10-9-24(15-7-8-18(25)19(26)11-15)14-28-13-20(24)29-23(34)30-21-17(12-27)22(33)31-32(21)16-5-3-2-4-6-16/h2-8,11,20,28H,9-10,13-14H2,1H3,(H,31,33)(H2,29,30,34)/t20-,24+/m1/s1
InChIKeySJNGUZVBFQFQLC-YKSBVNFPSA-N
MW482.49 g/mol
LogP2.38
Rot. Bonds7

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

1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 129080552) 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)-4-(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)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID129080552
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)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCC[C@@]1(c2ccc(F)c(F)c2)CNC[C@H]1NC(=O)Nc1c(C#N)c(=O)[nH]n1-c1ccccc1
InChIInChI=1S/C24H24F2N6O3/c1-35-10-9-24(15-7-8-18(25)19(26)11-15)14-28-13-20(24)29-23(34)30-21-17(12-27)22(33)31-32(21)16-5-3-2-4-6-16/h2-8,11,20,28H,9-10,13-14H2,1H3,(H,31,33)(H2,29,30,34)/t20-,24+/m1/s1
InChIKeySJNGUZVBFQFQLC-YKSBVNFPSA-N
XLogP2.38
TPSA123.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.38
H-Bond Donors ≤ 54
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)-4-(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)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 129080552) is 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-4-(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)-4-(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)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCC[C@@]1(c2ccc(F)c(F)c2)CNC[C@H]1NC(=O)Nc1c(C#N)c(=O)[nH]n1-c1ccccc1.
What is the InChIKey of 1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is SJNGUZVBFQFQLC-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-35-10-9-24(15-7-8-18(25)19(26)11-15)14-28-13-20(24)29-23(34)30-21-17(12-27)22(33)31-32(21)16-5-3-2-4-6-16/h2-8,11,20,28H,9-10,13-14H2,1H3,(H,31,33)(H2,29,30,34)/t20-,24+/m1/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)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(4-cyano-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 482.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 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)-4-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 129080552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).