1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

C25H25ClF3N5O — CID 118148460

IUPAC1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)NC1CN(CC(F)(F)F)C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C25H25ClF3N5O/c26-17-7-4-6-16(12-17)20-13-33(15-25(27,28)29)14-22(20)30-24(35)31-23-19-10-5-11-21(19)32-34(23)18-8-2-1-3-9-18/h1-4,6-9,12,20,22H,5,10-11,13-15H2,(H2,30,31,35)/t20-,22?/m0/s1
InChIKeyWUFROWKQAJGYMT-AIBWNMTMSA-N
MW503.96 g/mol
LogP5.17
Rot. Bonds5

About 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (PubChem CID 118148460) has the molecular formula C25H25ClF3N5O and a molecular weight of 503.96 g/mol. Its IUPAC name is 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
PubChem CID118148460
Molecular FormulaC25H25ClF3N5O
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)NC1CN(CC(F)(F)F)C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C25H25ClF3N5O/c26-17-7-4-6-16(12-17)20-13-33(15-25(27,28)29)14-22(20)30-24(35)31-23-19-10-5-11-21(19)32-34(23)18-8-2-1-3-9-18/h1-4,6-9,12,20,22H,5,10-11,13-15H2,(H2,30,31,35)/t20-,22?/m0/s1
InChIKeyWUFROWKQAJGYMT-AIBWNMTMSA-N
XLogP5.17
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea
CID 118128871
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 71015519
1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 140947550
1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118150186
1-[(2R,3S,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118128767
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926
1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118148469
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061
1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118128538
1-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118128442
methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate
CID 71041399
tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate
CID 118128853

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The IUPAC name of 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (CID 118148460) is 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.
What is the SMILES notation for 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The canonical SMILES for 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is O=C(Nc1c2c(nn1-c1ccccc1)CCC2)NC1CN(CC(F)(F)F)C[C@H]1c1cccc(Cl)c1.
What is the InChIKey of 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The InChIKey is WUFROWKQAJGYMT-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H25ClF3N5O/c26-17-7-4-6-16(12-17)20-13-33(15-25(27,28)29)14-22(20)30-24(35)31-23-19-10-5-11-21(19)32-34(23)18-8-2-1-3-9-18/h1-4,6-9,12,20,22H,5,10-11,13-15H2,(H2,30,31,35)/t20-,22?/m0/s1.
What are the key properties of 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea has a molecular weight of 503.96 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is sourced from PubChem (CID 118148460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).