(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone

C10H10ClN5O3 — CID 1222419

IUPAC(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Cl
InChIInChI=1S/C10H10ClN5O3/c1-5-8(11)6(2)15(13-5)10(17)9-7(16(18)19)4-12-14(9)3/h4H,1-3H3
InChIKeyKMLNITVFYNSMDI-UHFFFAOYSA-N
MW283.68 g/mol
LogP1.48
Rot. Bonds2

About (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone

(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone (PubChem CID 1222419) has the molecular formula C10H10ClN5O3 and a molecular weight of 283.68 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone
PubChem CID1222419
Molecular FormulaC10H10ClN5O3
Molecular Weight283.68 g/mol
Exact Mass283.05
IUPAC Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Cl
InChIInChI=1S/C10H10ClN5O3/c1-5-8(11)6(2)15(13-5)10(17)9-7(16(18)19)4-12-14(9)3/h4H,1-3H3
InChIKeyKMLNITVFYNSMDI-UHFFFAOYSA-N
XLogP1.48
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 51.48
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 (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone (CID 1222419) is (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone is Cc1nn(C(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is KMLNITVFYNSMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O3/c1-5-8(11)6(2)15(13-5)10(17)9-7(16(18)19)4-12-14(9)3/h4H,1-3H3.
What are the key properties of (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone?
(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 283.68 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 1222419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).