1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde

C12H14ClN3O — CID 66408783

IUPAC1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
SMILESCCc1nn(C)c(Cn2cccc2C=O)c1Cl
InChIInChI=1S/C12H14ClN3O/c1-3-10-12(13)11(15(2)14-10)7-16-6-4-5-9(16)8-17/h4-6,8H,3,7H2,1-2H3
InChIKeyHGERAIBBAJIBFC-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.30
Rot. Bonds4

About 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde (PubChem CID 66408783) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
PubChem CID66408783
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
SMILESCCc1nn(C)c(Cn2cccc2C=O)c1Cl
InChIInChI=1S/C12H14ClN3O/c1-3-10-12(13)11(15(2)14-10)7-16-6-4-5-9(16)8-17/h4-6,8H,3,7H2,1-2H3
InChIKeyHGERAIBBAJIBFC-UHFFFAOYSA-N
XLogP2.30
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.30
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-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
CID 66408998
N-[1-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79108705
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
CID 130909112
1-[(2-ethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 64693294
6-chloro-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]indole
CID 116620605
[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]indol-5-yl]methanol
CID 102912844
1-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66406726
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone
CID 79107443
1-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105390
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188
1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde
CID 63957832

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde (CID 66408783) is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde is CCc1nn(C)c(Cn2cccc2C=O)c1Cl.
What is the InChIKey of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is HGERAIBBAJIBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-10-12(13)11(15(2)14-10)7-16-6-4-5-9(16)8-17/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 251.72 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 66408783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).