1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde

C16H16ClN3O — CID 102910940

IUPAC1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde
SMILESCCn1nc(C)c(Cl)c1Cn1ccc2ccc(C=O)cc21
InChIInChI=1S/C16H16ClN3O/c1-3-20-15(16(17)11(2)18-20)9-19-7-6-13-5-4-12(10-21)8-14(13)19/h4-8,10H,3,9H2,1-2H3
InChIKeyDCJAEEVQSHPPEK-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.68
Rot. Bonds4

About 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde

1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde (PubChem CID 102910940) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde
PubChem CID102910940
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde
SMILESCCn1nc(C)c(Cl)c1Cn1ccc2ccc(C=O)cc21
InChIInChI=1S/C16H16ClN3O/c1-3-20-15(16(17)11(2)18-20)9-19-7-6-13-5-4-12(10-21)8-14(13)19/h4-8,10H,3,9H2,1-2H3
InChIKeyDCJAEEVQSHPPEK-UHFFFAOYSA-N
XLogP3.68
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methoxyindole
CID 116619358
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-7-ethylindole
CID 116618789
1-[(2,4,6-trimethylphenyl)methyl]indole-6-carbaldehyde
CID 102910928
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indol-7-amine
CID 114935734
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carbaldehyde
CID 103047362
1-[(4-hydroxyphenyl)methyl]indole-6-carbaldehyde
CID 102911304
1-[(3-methylphenyl)methyl]indole-6-carbaldehyde
CID 17221168
1-butylindole-6-carbaldehyde
CID 102910960
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methoxyindole
CID 83165952
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,3-thiazol-2-one
CID 116622694
3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
CID 102911207
1-[(E)-but-2-enyl]indole-6-carbaldehyde
CID 102910985

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde?
The IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde (CID 102910940) is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde.
What is the SMILES notation for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde?
The canonical SMILES for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde is CCn1nc(C)c(Cl)c1Cn1ccc2ccc(C=O)cc21.
What is the InChIKey of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde?
The InChIKey is DCJAEEVQSHPPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-3-20-15(16(17)11(2)18-20)9-19-7-6-13-5-4-12(10-21)8-14(13)19/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde?
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde has a molecular weight of 301.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]indole-6-carbaldehyde is sourced from PubChem (CID 102910940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).