3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide

C26H33N5O — CID 99785537

IUPAC3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](C)CCN2CCN(C)CC2)c1
InChIInChI=1S/C26H33N5O/c1-20-8-7-9-22(18-20)25-24(19-31(28-25)23-10-5-4-6-11-23)26(32)27-21(2)12-13-30-16-14-29(3)15-17-30/h4-11,18-19,21H,12-17H2,1-3H3,(H,27,32)/t21-/m0/s1
InChIKeyCQHVHDMTEFOKNT-NRFANRHFSA-N
MW431.58 g/mol
LogP3.60
Rot. Bonds7

About 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide

3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 99785537) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID99785537
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](C)CCN2CCN(C)CC2)c1
InChIInChI=1S/C26H33N5O/c1-20-8-7-9-22(18-20)25-24(19-31(28-25)23-10-5-4-6-11-23)26(32)27-21(2)12-13-30-16-14-29(3)15-17-30/h4-11,18-19,21H,12-17H2,1-3H3,(H,27,32)/t21-/m0/s1
InChIKeyCQHVHDMTEFOKNT-NRFANRHFSA-N
XLogP3.60
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 60606127
N-(1-hydroxypropan-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 78856855
3-(3-methoxyphenyl)-N-pentan-2-yl-1-phenylpyrazole-4-carboxamide
CID 42988857
N-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 9204822
N-[2-(benzylamino)-2-oxoethyl]-3-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55676140
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[(1S)-1-pyridin-2-ylethyl]pyrazole-4-carboxamide
CID 40795701
[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796860
N-[3-[(2-methoxyacetyl)amino]phenyl]-3-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 38396952
3-(3-methylphenyl)-1-phenyl-N-(3,4,5-trimethoxyphenyl)pyrazole-4-carboxamide
CID 26101953
N-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55522864
N-[1-(4-methylphenyl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281297

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide (CID 99785537) is 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide is Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](C)CCN2CCN(C)CC2)c1.
What is the InChIKey of 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is CQHVHDMTEFOKNT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N5O/c1-20-8-7-9-22(18-20)25-24(19-31(28-25)23-10-5-4-6-11-23)26(32)27-21(2)12-13-30-16-14-29(3)15-17-30/h4-11,18-19,21H,12-17H2,1-3H3,(H,27,32)/t21-/m0/s1.
What are the key properties of 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide?
3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-N-[(2S)-4-(4-methylpiperazin-1-yl)butan-2-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 99785537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).