3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide

C25H29N5O3 — CID 42758402

IUPAC3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCN3CCCCC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C25H29N5O3/c1-18-6-7-20(16-19(18)2)23-17-24(25(31)26-12-15-28-13-4-3-5-14-28)29(27-23)21-8-10-22(11-9-21)30(32)33/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,26,31)
InChIKeyIOAKZPKFBFMGBD-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.28
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide (PubChem CID 42758402) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
PubChem CID42758402
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCN3CCCCC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C25H29N5O3/c1-18-6-7-20(16-19(18)2)23-17-24(25(31)26-12-15-28-13-4-3-5-14-28)29(27-23)21-8-10-22(11-9-21)30(32)33/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,26,31)
InChIKeyIOAKZPKFBFMGBD-UHFFFAOYSA-N
XLogP4.28
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 5030798
3-(3,4-dimethylphenyl)-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 812224
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3958363
3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42755464
3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758410
3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758408
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4318114
1-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 5026916
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4984524
3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4310575
N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3993041

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide (CID 42758402) is 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCCN3CCCCC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide?
The InChIKey is IOAKZPKFBFMGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18-6-7-20(16-19(18)2)23-17-24(25(31)26-12-15-28-13-4-3-5-14-28)29(27-23)21-8-10-22(11-9-21)30(32)33/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,26,31).
What are the key properties of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42758402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).