1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

C13H16N4O — CID 66155038

IUPAC1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2cncn2C2CC2)c(C)c1C=O
InChIInChI=1S/C13H16N4O/c1-9-13(7-18)10(2)17(15-9)6-12-5-14-8-16(12)11-3-4-11/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeySMVUEDPEMSWGFF-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.89
Rot. Bonds4

About 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 66155038) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID66155038
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2cncn2C2CC2)c(C)c1C=O
InChIInChI=1S/C13H16N4O/c1-9-13(7-18)10(2)17(15-9)6-12-5-14-8-16(12)11-3-4-11/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeySMVUEDPEMSWGFF-UHFFFAOYSA-N
XLogP1.89
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyclopropylimidazol-4-yl)methyl]pyrazol-3-amine
CID 66141004
prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114398
3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341334
3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carbaldehyde
CID 107045387
2-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodopyridazin-3-one
CID 114553468
3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342265
3,5-dimethyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazole-4-carbaldehyde
CID 64785210
1-[(3-cyclopropylimidazol-4-yl)methyl]-2,6-dimethylpiperazine
CID 66155035
3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
CID 6486756
2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde
CID 112611159
1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one
CID 79559770
[3-(4-methylcyclohexyl)imidazol-4-yl]methanol
CID 66150398

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 66155038) is 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(Cc2cncn2C2CC2)c(C)c1C=O.
What is the InChIKey of 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is SMVUEDPEMSWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-13(7-18)10(2)17(15-9)6-12-5-14-8-16(12)11-3-4-11/h5,7-8,11H,3-4,6H2,1-2H3.
What are the key properties of 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 244.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 66155038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).