2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C16H18N2O4 — CID 23005855

IUPAC2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(C=O)cc1Cn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C16H18N2O4/c1-10-14(7-16(20)21)11(2)18(17-10)8-13-6-12(9-19)4-5-15(13)22-3/h4-6,9H,7-8H2,1-3H3,(H,20,21)
InChIKeyUXWQSIAWDKCMNK-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.00
Rot. Bonds6

About 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 23005855) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID23005855
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(C=O)cc1Cn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C16H18N2O4/c1-10-14(7-16(20)21)11(2)18(17-10)8-13-6-12(9-19)4-5-15(13)22-3/h4-6,9H,7-8H2,1-3H3,(H,20,21)
InChIKeyUXWQSIAWDKCMNK-UHFFFAOYSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
[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]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62018791
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66342227
N-[(E)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 46495342
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 5454100
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide
CID 6020701

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 23005855) is 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc(C=O)cc1Cn1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is UXWQSIAWDKCMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-14(7-16(20)21)11(2)18(17-10)8-13-6-12(9-19)4-5-15(13)22-3/h4-6,9H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 23005855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).