1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

C29H30ClN5O2 — CID 118128456

IUPAC1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3Cl)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C29H30ClN5O2/c1-3-37-28-20(2)27(35(33-28)22-14-8-5-9-15-22)32-29(36)31-25-19-34(26-17-11-10-16-24(26)30)18-23(25)21-12-6-4-7-13-21/h4-17,23,25H,3,18-19H2,1-2H3,(H2,31,32,36)/t23-,25+/m0/s1
InChIKeyGOMBOHIWTIWIFU-UKILVPOCSA-N
MW516.05 g/mol
LogP6.03
Rot. Bonds7

About 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 118128456) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID118128456
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3Cl)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C29H30ClN5O2/c1-3-37-28-20(2)27(35(33-28)22-14-8-5-9-15-22)32-29(36)31-25-19-34(26-17-11-10-16-24(26)30)18-23(25)21-12-6-4-7-13-21/h4-17,23,25H,3,18-19H2,1-2H3,(H2,31,32,36)/t23-,25+/m0/s1
InChIKeyGOMBOHIWTIWIFU-UKILVPOCSA-N
XLogP6.03
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 118128456) is 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3Cl)C[C@H]2c2ccccc2)c1C.
What is the InChIKey of 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is GOMBOHIWTIWIFU-UKILVPOCSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-3-37-28-20(2)27(35(33-28)22-14-8-5-9-15-22)32-29(36)31-25-19-34(26-17-11-10-16-24(26)30)18-23(25)21-12-6-4-7-13-21/h4-17,23,25H,3,18-19H2,1-2H3,(H2,31,32,36)/t23-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 516.05 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-chlorophenyl)-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 118128456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).