4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide

C20H22Cl2N6O3 — CID 12004987

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C20H22Cl2N6O3/c1-12-19(14(3)27(24-12)11-15-7-4-5-8-16(15)21)23-17(29)9-6-10-26-13(2)18(22)20(25-26)28(30)31/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,29)
InChIKeyRJMXWVXZCFJHCM-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.69
Rot. Bonds8

About 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide (PubChem CID 12004987) has the molecular formula C20H22Cl2N6O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
PubChem CID12004987
Molecular FormulaC20H22Cl2N6O3
Molecular Weight465.34 g/mol
Exact Mass464.11
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C20H22Cl2N6O3/c1-12-19(14(3)27(24-12)11-15-7-4-5-8-16(15)21)23-17(29)9-6-10-26-13(2)18(22)20(25-26)28(30)31/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,29)
InChIKeyRJMXWVXZCFJHCM-UHFFFAOYSA-N
XLogP4.69
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.69
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 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide (CID 12004987) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
The InChIKey is RJMXWVXZCFJHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O3/c1-12-19(14(3)27(24-12)11-15-7-4-5-8-16(15)21)23-17(29)9-6-10-26-13(2)18(22)20(25-26)28(30)31/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,29).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide has a molecular weight of 465.34 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide is sourced from PubChem (CID 12004987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).