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

C27H29N7O — CID 118128442

IUPAC1-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)N[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H29N7O/c35-27(31-26-21-12-7-13-23(21)32-34(26)20-10-5-2-6-11-20)30-24-17-33(18-25-28-14-15-29-25)16-22(24)19-8-3-1-4-9-19/h1-6,8-11,14-15,22,24H,7,12-13,16-18H2,(H,28,29)(H2,30,31,35)/t22-,24+/m0/s1
InChIKeyPSSKEHRRLFNZBH-LADGPHEKSA-N
MW467.58 g/mol
LogP3.87
Rot. Bonds6

About 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

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 (PubChem CID 118128442) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
PubChem CID118128442
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name1-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)N[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H29N7O/c35-27(31-26-21-12-7-13-23(21)32-34(26)20-10-5-2-6-11-20)30-24-17-33(18-25-28-14-15-29-25)16-22(24)19-8-3-1-4-9-19/h1-6,8-11,14-15,22,24H,7,12-13,16-18H2,(H,28,29)(H2,30,31,35)/t22-,24+/m0/s1
InChIKeyPSSKEHRRLFNZBH-LADGPHEKSA-N
XLogP3.87
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1c2c(nn1-c1ccccc1)CCC2)N[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PSSKEHRRLFNZBH-LADGPHEKSA-N. The full InChI is InChI=1S/C27H29N7O/c35-27(31-26-21-12-7-13-23(21)32-34(26)20-10-5-2-6-11-20)30-24-17-33(18-25-28-14-15-29-25)16-22(24)19-8-3-1-4-9-19/h1-6,8-11,14-15,22,24H,7,12-13,16-18H2,(H,28,29)(H2,30,31,35)/t22-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 467.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118128442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).