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

C16H19ClN4O3 — CID 12004760

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H19ClN4O3/c1-11(13-7-4-3-5-8-13)18-14(22)9-6-10-20-12(2)15(17)16(19-20)21(23)24/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,22)
InChIKeyZBIHFROCNUQJJD-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.41
Rot. Bonds7

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

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide (PubChem CID 12004760) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
PubChem CID12004760
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H19ClN4O3/c1-11(13-7-4-3-5-8-13)18-14(22)9-6-10-20-12(2)15(17)16(19-20)21(23)24/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,22)
InChIKeyZBIHFROCNUQJJD-UHFFFAOYSA-N
XLogP3.41
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide (CID 12004760) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide is Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The InChIKey is ZBIHFROCNUQJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-11(13-7-4-3-5-8-13)18-14(22)9-6-10-20-12(2)15(17)16(19-20)21(23)24/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,22).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide has a molecular weight of 350.81 g/mol, XLogP of 3.41, 7 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-(1-phenylethyl)butanamide is sourced from PubChem (CID 12004760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).