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

C19H22N6O3 — CID 19262963

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)n1
InChIInChI=1S/C19H22N6O3/c1-5-23-11-16(25(27)28)18(22-23)19(26)20-17-13(3)21-24(14(17)4)10-15-9-7-6-8-12(15)2/h6-9,11H,5,10H2,1-4H3,(H,20,26)
InChIKeyVHKGHEYFKQERNX-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.23
Rot. Bonds6

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

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19262963) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19262963
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)n1
InChIInChI=1S/C19H22N6O3/c1-5-23-11-16(25(27)28)18(22-23)19(26)20-17-13(3)21-24(14(17)4)10-15-9-7-6-8-12(15)2/h6-9,11H,5,10H2,1-4H3,(H,20,26)
InChIKeyVHKGHEYFKQERNX-UHFFFAOYSA-N
XLogP3.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.23
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-methyl-4-nitropyrazole-3-carboxamide
CID 19263843
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]-1-ethylpyrazole-3-carboxamide
CID 19262165
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033
1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335519
methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19400609
N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 843698
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481204
4-amino-1-ethyl-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19620454
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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19262963) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)n1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is VHKGHEYFKQERNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-5-23-11-16(25(27)28)18(22-23)19(26)20-17-13(3)21-24(14(17)4)10-15-9-7-6-8-12(15)2/h6-9,11H,5,10H2,1-4H3,(H,20,26).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 3.23, 6 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-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19262963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).