3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde

C12H11ClN2O2 — CID 3589177

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C12H11ClN2O2/c1-17-12-3-2-9(8-16)4-10(12)6-15-7-11(13)5-14-15/h2-5,7-8H,6H2,1H3
InChIKeyARORRNAWEHMGNN-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.41
Rot. Bonds4

About 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde

3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 3589177) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
PubChem CID3589177
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C12H11ClN2O2/c1-17-12-3-2-9(8-16)4-10(12)6-15-7-11(13)5-14-15/h2-5,7-8H,6H2,1H3
InChIKeyARORRNAWEHMGNN-UHFFFAOYSA-N
XLogP2.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.41
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

(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568853
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 6211569
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560711
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563468
1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629441
2-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576662
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569391
3-[[3-(1-ethylpyrazol-4-yl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde
CID 19621330
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543154
1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 71834662
(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548967
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66407918

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde (CID 3589177) is 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is ARORRNAWEHMGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-17-12-3-2-9(8-16)4-10(12)6-15-7-11(13)5-14-15/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 250.69 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 3589177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).