4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide

C19H21ClN6O4 — CID 2239306

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H21ClN6O4/c1-12-16(20)18(26(29)30)22-24(12)11-7-10-15(27)21-17-13(2)23(3)25(19(17)28)14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,21,27)
InChIKeyURVYBZGTMHMECH-UHFFFAOYSA-N
MW432.87 g/mol
LogP2.97
Rot. Bonds7

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

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (PubChem CID 2239306) has the molecular formula C19H21ClN6O4 and a molecular weight of 432.87 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
PubChem CID2239306
Molecular FormulaC19H21ClN6O4
Molecular Weight432.87 g/mol
Exact Mass432.13
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H21ClN6O4/c1-12-16(20)18(26(29)30)22-24(12)11-7-10-15(27)21-17-13(2)23(3)25(19(17)28)14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,21,27)
InChIKeyURVYBZGTMHMECH-UHFFFAOYSA-N
XLogP2.97
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (CID 2239306) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The InChIKey is URVYBZGTMHMECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O4/c1-12-16(20)18(26(29)30)22-24(12)11-7-10-15(27)21-17-13(2)23(3)25(19(17)28)14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,21,27).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide has a molecular weight of 432.87 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is sourced from PubChem (CID 2239306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).