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

C13H18N6O3 — CID 4769593

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H18N6O3/c1-5-18-9(2)10(6-14-18)7-16(3)13(20)12-11(19(21)22)8-17(4)15-12/h6,8H,5,7H2,1-4H3
InChIKeyRNSJEBPRPNCMPS-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.13
Rot. Bonds5

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

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 4769593) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID4769593
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H18N6O3/c1-5-18-9(2)10(6-14-18)7-16(3)13(20)12-11(19(21)22)8-17(4)15-12/h6,8H,5,7H2,1-4H3
InChIKeyRNSJEBPRPNCMPS-UHFFFAOYSA-N
XLogP1.13
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.13
H-Bond Donors ≤ 50
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-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
CID 844685
4-bromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-3-carboxamide
CID 17020502
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 4769771
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278061
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19575645
N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264018
N,1-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19277972
1-ethyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 19477894
N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
CID 160736234
4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
CID 120684493
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitropyrazole-5-carboxamide
CID 19575550
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 53193511

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide (CID 4769593) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide is CCn1ncc(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is RNSJEBPRPNCMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-5-18-9(2)10(6-14-18)7-16(3)13(20)12-11(19(21)22)8-17(4)15-12/h6,8H,5,7H2,1-4H3.
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4769593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).