4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide

C14H21ClN4O3 — CID 757094

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC1CCCCC1
InChIInChI=1S/C14H21ClN4O3/c1-10-13(15)14(19(21)22)17-18(10)9-5-8-12(20)16-11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H,16,20)
InChIKeyQOCVOLKIRKMNOT-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.98
Rot. Bonds6

About 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide (PubChem CID 757094) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide
PubChem CID757094
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC1CCCCC1
InChIInChI=1S/C14H21ClN4O3/c1-10-13(15)14(19(21)22)17-18(10)9-5-8-12(20)16-11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H,16,20)
InChIKeyQOCVOLKIRKMNOT-UHFFFAOYSA-N
XLogP2.98
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.98
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

2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 2842286
N-cyclohexyl-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 5055739
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 702237
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106236
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-cyclohexyl-acetamide
CID 824587
N-sec-Butyl-2-(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3099435
1-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)azepane
CID 813434
4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide
CID 4080128
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexyl-N-methylacetamide
CID 813438
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 2884349
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(cyanomethyl)acetamide
CID 1742465
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide (CID 757094) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide is Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC1CCCCC1.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide?
The InChIKey is QOCVOLKIRKMNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O3/c1-10-13(15)14(19(21)22)17-18(10)9-5-8-12(20)16-11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H,16,20).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide has a molecular weight of 328.80 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide is sourced from PubChem (CID 757094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).