1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

C14H15ClN2O2 — CID 43647283

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOc1ccc(Cl)cc1Cn1nc(C)c(C=O)c1C
InChIInChI=1S/C14H15ClN2O2/c1-9-13(8-18)10(2)17(16-9)7-11-6-12(15)4-5-14(11)19-3/h4-6,8H,7H2,1-3H3
InChIKeyLHBIQIVMVGNJNG-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.02
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 43647283) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID43647283
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOc1ccc(Cl)cc1Cn1nc(C)c(C=O)c1C
InChIInChI=1S/C14H15ClN2O2/c1-9-13(8-18)10(2)17(16-9)7-11-6-12(15)4-5-14(11)19-3/h4-6,8H,7H2,1-3H3
InChIKeyLHBIQIVMVGNJNG-UHFFFAOYSA-N
XLogP3.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.02
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-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647441
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66407918
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 82920650
2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 23005855
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate
CID 115463136
3-[(5-chloro-2-methoxyphenyl)methyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-one
CID 18779842
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 43647283) is 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is COc1ccc(Cl)cc1Cn1nc(C)c(C=O)c1C.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is LHBIQIVMVGNJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9-13(8-18)10(2)17(16-9)7-11-6-12(15)4-5-14(11)19-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 278.74 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43647283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).