(2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide

C21H31N5O — CID 118769189

IUPAC(2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(C)C[C@@H]2c2ccccc2)n(CCC(C)C)n1
InChIInChI=1S/C21H31N5O/c1-16(2)10-11-26-20(14-17(3)23-26)22-21(27)25-13-12-24(4)15-19(25)18-8-6-5-7-9-18/h5-9,14,16,19H,10-13,15H2,1-4H3,(H,22,27)/t19-/m1/s1
InChIKeyPMUYPXWZWFIMPP-LJQANCHMSA-N
MW369.51 g/mol
LogP3.76
Rot. Bonds5

About (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide

(2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide (PubChem CID 118769189) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide
PubChem CID118769189
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(C)C[C@@H]2c2ccccc2)n(CCC(C)C)n1
InChIInChI=1S/C21H31N5O/c1-16(2)10-11-26-20(14-17(3)23-26)22-21(27)25-13-12-24(4)15-19(25)18-8-6-5-7-9-18/h5-9,14,16,19H,10-13,15H2,1-4H3,(H,22,27)/t19-/m1/s1
InChIKeyPMUYPXWZWFIMPP-LJQANCHMSA-N
XLogP3.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(4-methylphenyl)-2-phenylpiperazine-1-carboxamide
CID 24612409
2-[(4-methyl-2-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 61181654
N-(2-chloropropanoyl)-4-methyl-2-phenylpiperazine-1-carboxamide
CID 43328757
4-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-phenylpiperazine-1-carboxamide
CID 47041629
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 92589714
(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide
CID 97312001
(2R)-4-methyl-N-(1-methyl-6-oxo-3-pyridinyl)-2-phenylpiperazine-1-carboxamide
CID 97314638
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
(2S)-N-[3-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 51952919
(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 95126723
[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 56757941
(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide (CID 118769189) is (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide is Cc1cc(NC(=O)N2CCN(C)C[C@@H]2c2ccccc2)n(CCC(C)C)n1.
What is the InChIKey of (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is PMUYPXWZWFIMPP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16(2)10-11-26-20(14-17(3)23-26)22-21(27)25-13-12-24(4)15-19(25)18-8-6-5-7-9-18/h5-9,14,16,19H,10-13,15H2,1-4H3,(H,22,27)/t19-/m1/s1.
What are the key properties of (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide?
(2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 118769189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).