2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide

C21H21N3O2 — CID 95933367

IUPAC2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-n2[nH]c(C(=O)N[C@@H]3C[C@@]3(C)c3ccccc3)cc2=O)cc1
InChIInChI=1S/C21H21N3O2/c1-14-8-10-16(11-9-14)24-19(25)12-17(23-24)20(26)22-18-13-21(18,2)15-6-4-3-5-7-15/h3-12,18,23H,13H2,1-2H3,(H,22,26)/t18-,21+/m1/s1
InChIKeyPTERYFSDVACTEN-NQIIRXRSSA-N
MW347.42 g/mol
LogP2.93
Rot. Bonds4

About 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide

2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide (PubChem CID 95933367) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide
PubChem CID95933367
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-n2[nH]c(C(=O)N[C@@H]3C[C@@]3(C)c3ccccc3)cc2=O)cc1
InChIInChI=1S/C21H21N3O2/c1-14-8-10-16(11-9-14)24-19(25)12-17(23-24)20(26)22-18-13-21(18,2)15-6-4-3-5-7-15/h3-12,18,23H,13H2,1-2H3,(H,22,26)/t18-,21+/m1/s1
InChIKeyPTERYFSDVACTEN-NQIIRXRSSA-N
XLogP2.93
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide (CID 95933367) is 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide is Cc1ccc(-n2[nH]c(C(=O)N[C@@H]3C[C@@]3(C)c3ccccc3)cc2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide?
The InChIKey is PTERYFSDVACTEN-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-8-10-16(11-9-14)24-19(25)12-17(23-24)20(26)22-18-13-21(18,2)15-6-4-3-5-7-15/h3-12,18,23H,13H2,1-2H3,(H,22,26)/t18-,21+/m1/s1.
What are the key properties of 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide?
2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-oxo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 95933367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).