1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde

C12H13N3O2 — CID 62074801

IUPAC1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde
SMILESCc1ccc(Oc2c(C=O)c(C)nn2C)cn1
InChIInChI=1S/C12H13N3O2/c1-8-4-5-10(6-13-8)17-12-11(7-16)9(2)14-15(12)3/h4-7H,1-3H3
InChIKeyBENCEQZSAABDCY-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.04
Rot. Bonds3

About 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde

1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde (PubChem CID 62074801) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde
PubChem CID62074801
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde
SMILESCc1ccc(Oc2c(C=O)c(C)nn2C)cn1
InChIInChI=1S/C12H13N3O2/c1-8-4-5-10(6-13-8)17-12-11(7-16)9(2)14-15(12)3/h4-7H,1-3H3
InChIKeyBENCEQZSAABDCY-UHFFFAOYSA-N
XLogP2.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde (CID 62074801) is 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde is Cc1ccc(Oc2c(C=O)c(C)nn2C)cn1.
What is the InChIKey of 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde?
The InChIKey is BENCEQZSAABDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-4-5-10(6-13-8)17-12-11(7-16)9(2)14-15(12)3/h4-7H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde has a molecular weight of 231.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde is sourced from PubChem (CID 62074801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).