4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide

C21H25ClN6O3 — CID 12004787

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)c2C)cc1
InChIInChI=1S/C21H25ClN6O3/c1-13-7-9-17(10-8-13)12-27-16(4)20(14(2)24-27)23-18(29)6-5-11-26-15(3)19(22)21(25-26)28(30)31/h7-10H,5-6,11-12H2,1-4H3,(H,23,29)
InChIKeySPBTVFQSFKRVMN-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.34
Rot. Bonds8

About 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide (PubChem CID 12004787) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide
PubChem CID12004787
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)c2C)cc1
InChIInChI=1S/C21H25ClN6O3/c1-13-7-9-17(10-8-13)12-27-16(4)20(14(2)24-27)23-18(29)6-5-11-26-15(3)19(22)21(25-26)28(30)31/h7-10H,5-6,11-12H2,1-4H3,(H,23,29)
InChIKeySPBTVFQSFKRVMN-UHFFFAOYSA-N
XLogP4.34
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.34
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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide (CID 12004787) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide is Cc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)c2C)cc1.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide?
The InChIKey is SPBTVFQSFKRVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-13-7-9-17(10-8-13)12-27-16(4)20(14(2)24-27)23-18(29)6-5-11-26-15(3)19(22)21(25-26)28(30)31/h7-10H,5-6,11-12H2,1-4H3,(H,23,29).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide has a molecular weight of 444.92 g/mol, XLogP of 4.34, 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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide is sourced from PubChem (CID 12004787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).