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

C16H18Cl2N4O5 — CID 7311370

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(OC)cc1Cl
InChIInChI=1S/C16H18Cl2N4O5/c1-9-15(18)16(22(24)25)20-21(9)6-4-5-14(23)19-11-8-12(26-2)10(17)7-13(11)27-3/h7-8H,4-6H2,1-3H3,(H,19,23)
InChIKeyRUSVJAWDKBEEDC-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.84
Rot. Bonds8

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

N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 7311370) has the molecular formula C16H18Cl2N4O5 and a molecular weight of 417.25 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID7311370
Molecular FormulaC16H18Cl2N4O5
Molecular Weight417.25 g/mol
Exact Mass416.07
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(OC)cc1Cl
InChIInChI=1S/C16H18Cl2N4O5/c1-9-15(18)16(22(24)25)20-21(9)6-4-5-14(23)19-11-8-12(26-2)10(17)7-13(11)27-3/h7-8H,4-6H2,1-3H3,(H,19,23)
InChIKeyRUSVJAWDKBEEDC-UHFFFAOYSA-N
XLogP3.84
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.84
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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide (CID 7311370) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide is COc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is RUSVJAWDKBEEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O5/c1-9-15(18)16(22(24)25)20-21(9)6-4-5-14(23)19-11-8-12(26-2)10(17)7-13(11)27-3/h7-8H,4-6H2,1-3H3,(H,19,23).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 417.25 g/mol, XLogP of 3.84, 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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 7311370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).