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

C21H25ClN6O3 — CID 2234443

IUPACN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H25ClN6O3/c1-13-20(15(3)27(24-13)12-17-8-5-6-9-18(17)22)23-19(29)10-7-11-26-16(4)21(28(30)31)14(2)25-26/h5-6,8-9H,7,10-12H2,1-4H3,(H,23,29)
InChIKeyLZFYNJCRHCGZIV-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.34
Rot. Bonds8

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

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 2234443) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID2234443
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H25ClN6O3/c1-13-20(15(3)27(24-13)12-17-8-5-6-9-18(17)22)23-19(29)10-7-11-26-16(4)21(28(30)31)14(2)25-26/h5-6,8-9H,7,10-12H2,1-4H3,(H,23,29)
InChIKeyLZFYNJCRHCGZIV-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 N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 2234443) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is LZFYNJCRHCGZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-13-20(15(3)27(24-13)12-17-8-5-6-9-18(17)22)23-19(29)10-7-11-26-16(4)21(28(30)31)14(2)25-26/h5-6,8-9H,7,10-12H2,1-4H3,(H,23,29).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-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 N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 2234443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).