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

C17H21ClN4O6 — CID 15996065

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C17H21ClN4O6/c1-10-15(18)17(22(24)25)20-21(10)7-5-6-14(23)19-11-8-12(26-2)16(28-4)13(9-11)27-3/h8-9H,5-7H2,1-4H3,(H,19,23)
InChIKeySBRFKFXKFXYDGL-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.20
Rot. Bonds9

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

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide (PubChem CID 15996065) has the molecular formula C17H21ClN4O6 and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
PubChem CID15996065
Molecular FormulaC17H21ClN4O6
Molecular Weight412.83 g/mol
Exact Mass412.11
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C17H21ClN4O6/c1-10-15(18)17(22(24)25)20-21(10)7-5-6-14(23)19-11-8-12(26-2)16(28-4)13(9-11)27-3/h8-9H,5-7H2,1-4H3,(H,19,23)
InChIKeySBRFKFXKFXYDGL-UHFFFAOYSA-N
XLogP3.20
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.20
H-Bond Donors ≤ 51
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'}

Analyze 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide (CID 15996065) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide is COc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)cc(OC)c1OC.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
The InChIKey is SBRFKFXKFXYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O6/c1-10-15(18)17(22(24)25)20-21(10)7-5-6-14(23)19-11-8-12(26-2)16(28-4)13(9-11)27-3/h8-9H,5-7H2,1-4H3,(H,19,23).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide has a molecular weight of 412.83 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)butanamide is sourced from PubChem (CID 15996065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).