N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C10H16N4O3 — CID 19480862

IUPACN-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCCCNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C10H16N4O3/c1-4-5-6-11-10(15)9-8(14(16)17)7(2)12-13(9)3/h4-6H2,1-3H3,(H,11,15)
InChIKeyCSIFPWKCQRFEFL-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.17
Rot. Bonds5

About N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19480862) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID19480862
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCCCNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C10H16N4O3/c1-4-5-6-11-10(15)9-8(14(16)17)7(2)12-13(9)3/h4-6H2,1-3H3,(H,11,15)
InChIKeyCSIFPWKCQRFEFL-UHFFFAOYSA-N
XLogP1.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 119640665
1,3-dimethyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19480855
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
N-cyclopentyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19578053
N-butyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265041
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 119609983
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 19480862) is N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide is CCCCNC(=O)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is CSIFPWKCQRFEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-4-5-6-11-10(15)9-8(14(16)17)7(2)12-13(9)3/h4-6H2,1-3H3,(H,11,15).
What are the key properties of N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 240.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19480862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).