1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one

C12H14ClN5O3 — CID 4916306

IUPAC1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one
SMILESCc1nn(C(=O)CCCn2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C12H14ClN5O3/c1-8-12(13)9(2)17(15-8)11(19)4-3-5-16-7-10(6-14-16)18(20)21/h6-7H,3-5H2,1-2H3
InChIKeyBTZZPTBSNISTHE-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one

1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one (PubChem CID 4916306) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one
PubChem CID4916306
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one
SMILESCc1nn(C(=O)CCCn2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C12H14ClN5O3/c1-8-12(13)9(2)17(15-8)11(19)4-3-5-16-7-10(6-14-16)18(20)21/h6-7H,3-5H2,1-2H3
InChIKeyBTZZPTBSNISTHE-UHFFFAOYSA-N
XLogP2.38
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one?
The IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one (CID 4916306) is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one is Cc1nn(C(=O)CCCn2cc([N+](=O)[O-])cn2)c(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one?
The InChIKey is BTZZPTBSNISTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-8-12(13)9(2)17(15-8)11(19)4-3-5-16-7-10(6-14-16)18(20)21/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one?
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one has a molecular weight of 311.73 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-(4-nitropyrazol-1-yl)butan-1-one is sourced from PubChem (CID 4916306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).