[(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate

C25H23N3O2 — CID 71461123

IUPAC[(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C25H23N3O2/c1-18(19-9-5-3-6-10-19)30-25(29)27-24-23(17-26-28(24)2)22-15-13-21(14-16-22)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,27,29)/t18-/m1/s1
InChIKeyGMRXJBDWQJHRKY-GOSISDBHSA-N
MW397.48 g/mol
LogP6.06
Rot. Bonds5

About [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate

[(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate (PubChem CID 71461123) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
PubChem CID71461123
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name[(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C25H23N3O2/c1-18(19-9-5-3-6-10-19)30-25(29)27-24-23(17-26-28(24)2)22-15-13-21(14-16-22)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,27,29)/t18-/m1/s1
InChIKeyGMRXJBDWQJHRKY-GOSISDBHSA-N
XLogP6.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate (CID 71461123) is [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
The InChIKey is GMRXJBDWQJHRKY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-18(19-9-5-3-6-10-19)30-25(29)27-24-23(17-26-28(24)2)22-15-13-21(14-16-22)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,27,29)/t18-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate?
[(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 71461123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).