N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C16H19ClN4O5 — CID 15997083

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(OC)cc1Cl
InChIInChI=1S/C16H19ClN4O5/c1-10-7-15(21(23)24)19-20(10)6-4-5-16(22)18-12-9-13(25-2)11(17)8-14(12)26-3/h7-9H,4-6H2,1-3H3,(H,18,22)
InChIKeyUGNTWTCVJIGFKU-UHFFFAOYSA-N
MW382.80 g/mol
LogP3.19
Rot. Bonds8

About N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 15997083) has the molecular formula C16H19ClN4O5 and a molecular weight of 382.80 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID15997083
Molecular FormulaC16H19ClN4O5
Molecular Weight382.80 g/mol
Exact Mass382.10
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(OC)cc1Cl
InChIInChI=1S/C16H19ClN4O5/c1-10-7-15(21(23)24)19-20(10)6-4-5-16(22)18-12-9-13(25-2)11(17)8-14(12)26-3/h7-9H,4-6H2,1-3H3,(H,18,22)
InChIKeyUGNTWTCVJIGFKU-UHFFFAOYSA-N
XLogP3.19
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 15997083) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is COc1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is UGNTWTCVJIGFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O5/c1-10-7-15(21(23)24)19-20(10)6-4-5-16(22)18-12-9-13(25-2)11(17)8-14(12)26-3/h7-9H,4-6H2,1-3H3,(H,18,22).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 382.80 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 15997083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).