N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C12H15N7O4 — CID 4772963

IUPACN-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C12H15N7O4/c1-4-18-5-7(8(16-18)11(13)20)14-12(21)9-10(19(22)23)6(2)17(3)15-9/h5H,4H2,1-3H3,(H2,13,20)(H,14,21)
InChIKeyYJHWZHHDBNMOTR-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.20
Rot. Bonds5

About N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 4772963) has the molecular formula C12H15N7O4 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID4772963
Molecular FormulaC12H15N7O4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC NameN-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C12H15N7O4/c1-4-18-5-7(8(16-18)11(13)20)14-12(21)9-10(19(22)23)6(2)17(3)15-9/h5H,4H2,1-3H3,(H2,13,20)(H,14,21)
InChIKeyYJHWZHHDBNMOTR-UHFFFAOYSA-N
XLogP0.20
TPSA150.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-cyclopentyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 1220992
(3,5-Dimethyl-1-pyrazolyl)-(2-ethyl-4-nitro-3-pyrazolyl)methanone
CID 832013
4-nitro-1,5-dimethyl-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844675
N-cycloheptyl-4-nitro-1-methyl-1H-pyrazole-3-carboxamide
CID 903179
N-cyclopentyl-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 1236011
N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 841499
1-ethyl-4-nitro-5-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 831955
4-chloro-N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]-1-ethylpyrazole-3-carbohydrazide
CID 999170
N-cyclohexyl-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084303
(1-methyl-4-nitro-1H-pyrazol-3-yl)(1H-pyrazol-1-yl)methanone
CID 674662
(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)(1-methyl-4-nitro-1H-pyrazol-3-yl)methanone
CID 699655
N-cyclohexyl-2-methyl-4-nitropyrazole-3-carboxamide
CID 745365

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 4772963) is N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is CCn1cc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])c(C(N)=O)n1.
What is the InChIKey of N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YJHWZHHDBNMOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O4/c1-4-18-5-7(8(16-18)11(13)20)14-12(21)9-10(19(22)23)6(2)17(3)15-9/h5H,4H2,1-3H3,(H2,13,20)(H,14,21).
What are the key properties of N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4772963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).