1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide

C18H20N6O3 — CID 19264817

IUPAC1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
SMILESCCc1ccc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C18H20N6O3/c1-4-14-5-7-15(8-6-14)19-18(25)16-9-10-22(21-16)11-23-13(3)17(24(26)27)12(2)20-23/h5-10H,4,11H2,1-3H3,(H,19,25)
InChIKeyDNGUAMOSUNCEOS-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.93
Rot. Bonds6

About 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide (PubChem CID 19264817) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
PubChem CID19264817
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
SMILESCCc1ccc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C18H20N6O3/c1-4-14-5-7-15(8-6-14)19-18(25)16-9-10-22(21-16)11-23-13(3)17(24(26)27)12(2)20-23/h5-10H,4,11H2,1-3H3,(H,19,25)
InChIKeyDNGUAMOSUNCEOS-UHFFFAOYSA-N
XLogP2.93
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.93
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

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265051
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265053
N-butyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265041
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19264997
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848
4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19265048
ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19264824
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
CID 4988275
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265061
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 19264941
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265031

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide (CID 19264817) is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide is CCc1ccc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)cc1.
What is the InChIKey of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide?
The InChIKey is DNGUAMOSUNCEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-4-14-5-7-15(8-6-14)19-18(25)16-9-10-22(21-16)11-23-13(3)17(24(26)27)12(2)20-23/h5-10H,4,11H2,1-3H3,(H,19,25).
What are the key properties of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide?
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19264817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).