N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide

C18H20N6O3 — CID 19263843

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2nn(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H20N6O3/c1-11-7-5-6-8-14(11)9-23-13(3)16(12(2)20-23)19-18(25)17-15(24(26)27)10-22(4)21-17/h5-8,10H,9H2,1-4H3,(H,19,25)
InChIKeyYHEJDGUYDJQKSI-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.75
Rot. Bonds5

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 19263843) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID19263843
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2nn(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H20N6O3/c1-11-7-5-6-8-14(11)9-23-13(3)16(12(2)20-23)19-18(25)17-15(24(26)27)10-22(4)21-17/h5-8,10H,9H2,1-4H3,(H,19,25)
InChIKeyYHEJDGUYDJQKSI-UHFFFAOYSA-N
XLogP2.75
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.75
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

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262963
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481204
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19262165
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19271951
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335519
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 19263843) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2nn(C)cc2[N+](=O)[O-])c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YHEJDGUYDJQKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-11-7-5-6-8-14(11)9-23-13(3)16(12(2)20-23)19-18(25)17-15(24(26)27)10-22(4)21-17/h5-8,10H,9H2,1-4H3,(H,19,25).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19263843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).