methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate

C16H18N2O3 — CID 115463136

IUPACmethyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1nc(C)c(C=O)c1C
InChIInChI=1S/C16H18N2O3/c1-11-15(10-19)12(2)18(17-11)9-14-7-5-4-6-13(14)8-16(20)21-3/h4-7,10H,8-9H2,1-3H3
InChIKeyBTMPRYWNTDSTDQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate

methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate (PubChem CID 115463136) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate
PubChem CID115463136
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1nc(C)c(C=O)c1C
InChIInChI=1S/C16H18N2O3/c1-11-15(10-19)12(2)18(17-11)9-14-7-5-4-6-13(14)8-16(20)21-3/h4-7,10H,8-9H2,1-3H3
InChIKeyBTMPRYWNTDSTDQ-UHFFFAOYSA-N
XLogP2.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.08
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

methyl 2-[2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]acetate
CID 115463151
methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate
CID 106716658
methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate
CID 63272411
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
2-(4-formyl-3,5-dimethylpyrazol-1-yl)-N-(2-methoxyphenyl)acetamide
CID 43647204
methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
CID 115462844
3,5-dimethyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazole-4-carbaldehyde
CID 64785210
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
CID 63276706
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate (CID 115463136) is methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate is COC(=O)Cc1ccccc1Cn1nc(C)c(C=O)c1C.
What is the InChIKey of methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate?
The InChIKey is BTMPRYWNTDSTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-15(10-19)12(2)18(17-11)9-14-7-5-4-6-13(14)8-16(20)21-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate?
methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate has a molecular weight of 286.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 115463136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).