5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C23H21ClN6O3 — CID 55508147

IUPAC5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)c2Cl)cc1
InChIInChI=1S/C23H21ClN6O3/c1-14-4-6-17(7-5-14)13-28-22(24)21(16(3)27-28)23(31)25-20-12-15(2)26-29(20)18-8-10-19(11-9-18)30(32)33/h4-12H,13H2,1-3H3,(H,25,31)
InChIKeyMMDWWKYVHRPNEE-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.86
Rot. Bonds6

About 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 55508147) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID55508147
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)c2Cl)cc1
InChIInChI=1S/C23H21ClN6O3/c1-14-4-6-17(7-5-14)13-28-22(24)21(16(3)27-28)23(31)25-20-12-15(2)26-29(20)18-8-10-19(11-9-18)30(32)33/h4-12H,13H2,1-3H3,(H,25,31)
InChIKeyMMDWWKYVHRPNEE-UHFFFAOYSA-N
XLogP4.86
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446169
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 43025487
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55520417
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
CID 55633271
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
3-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrobenzamide
CID 43018544

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 55508147) is 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)c2Cl)cc1.
What is the InChIKey of 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is MMDWWKYVHRPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-14-4-6-17(7-5-14)13-28-22(24)21(16(3)27-28)23(31)25-20-12-15(2)26-29(20)18-8-10-19(11-9-18)30(32)33/h4-12H,13H2,1-3H3,(H,25,31).
What are the key properties of 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 464.91 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55508147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).