1-hexan-3-yl-3-nitropyrazole-4-carboxamide

C10H16N4O3 — CID 54457438

IUPAC1-hexan-3-yl-3-nitropyrazole-4-carboxamide
SMILESCCCC(CC)n1cc(C(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C10H16N4O3/c1-3-5-7(4-2)13-6-8(9(11)15)10(12-13)14(16)17/h6-7H,3-5H2,1-2H3,(H2,11,15)
InChIKeyWZFMKPADTVSZQE-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.64
Rot. Bonds6

About 1-hexan-3-yl-3-nitropyrazole-4-carboxamide

1-hexan-3-yl-3-nitropyrazole-4-carboxamide (PubChem CID 54457438) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-hexan-3-yl-3-nitropyrazole-4-carboxamide.

Molecular Properties

Compound Name1-hexan-3-yl-3-nitropyrazole-4-carboxamide
PubChem CID54457438
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name1-hexan-3-yl-3-nitropyrazole-4-carboxamide
SMILESCCCC(CC)n1cc(C(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C10H16N4O3/c1-3-5-7(4-2)13-6-8(9(11)15)10(12-13)14(16)17/h6-7H,3-5H2,1-2H3,(H2,11,15)
InChIKeyWZFMKPADTVSZQE-UHFFFAOYSA-N
XLogP1.64
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide
CID 23329540
1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
CID 119053440
bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate
CID 57294857
3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
CID 107889722
methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
CID 113373544
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512
methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
1-(difluoromethyl)-3-nitropyrazol-4-amine
CID 146680409
2-(4-nitrotriazol-1-yl)butan-1-ol
CID 139705702
2-nonan-3-ylindazole-5-carboxamide
CID 175937142
methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
CID 107427720

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-3-nitropyrazole-4-carboxamide?
The IUPAC name of 1-hexan-3-yl-3-nitropyrazole-4-carboxamide (CID 54457438) is 1-hexan-3-yl-3-nitropyrazole-4-carboxamide.
What is the SMILES notation for 1-hexan-3-yl-3-nitropyrazole-4-carboxamide?
The canonical SMILES for 1-hexan-3-yl-3-nitropyrazole-4-carboxamide is CCCC(CC)n1cc(C(N)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 1-hexan-3-yl-3-nitropyrazole-4-carboxamide?
The InChIKey is WZFMKPADTVSZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-5-7(4-2)13-6-8(9(11)15)10(12-13)14(16)17/h6-7H,3-5H2,1-2H3,(H2,11,15).
What are the key properties of 1-hexan-3-yl-3-nitropyrazole-4-carboxamide?
1-hexan-3-yl-3-nitropyrazole-4-carboxamide has a molecular weight of 240.26 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-3-nitropyrazole-4-carboxamide is sourced from PubChem (CID 54457438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).