4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide

C20H21Cl3N6O3 — CID 12004768

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C20H21Cl3N6O3/c1-11-19(13(3)28(25-11)10-14-15(21)6-4-7-16(14)22)24-17(30)8-5-9-27-12(2)18(23)20(26-27)29(31)32/h4,6-7H,5,8-10H2,1-3H3,(H,24,30)
InChIKeyPPMSHMLIYGEHNW-UHFFFAOYSA-N
MW499.79 g/mol
LogP5.34
Rot. Bonds8

About 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide (PubChem CID 12004768) has the molecular formula C20H21Cl3N6O3 and a molecular weight of 499.79 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
PubChem CID12004768
Molecular FormulaC20H21Cl3N6O3
Molecular Weight499.79 g/mol
Exact Mass498.07
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C20H21Cl3N6O3/c1-11-19(13(3)28(25-11)10-14-15(21)6-4-7-16(14)22)24-17(30)8-5-9-27-12(2)18(23)20(26-27)29(31)32/h4,6-7H,5,8-10H2,1-3H3,(H,24,30)
InChIKeyPPMSHMLIYGEHNW-UHFFFAOYSA-N
XLogP5.34
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 55.34
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-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide (CID 12004768) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide is Cc1nn(Cc2c(Cl)cccc2Cl)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-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
The InChIKey is PPMSHMLIYGEHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N6O3/c1-11-19(13(3)28(25-11)10-14-15(21)6-4-7-16(14)22)24-17(30)8-5-9-27-12(2)18(23)20(26-27)29(31)32/h4,6-7H,5,8-10H2,1-3H3,(H,24,30).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide has a molecular weight of 499.79 g/mol, XLogP of 5.34, 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-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide is sourced from PubChem (CID 12004768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).