3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid

C14H16N2O3 — CID 107112612

IUPAC3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
SMILESCCCn1cc(Oc2c(C)cccc2C(=O)O)cn1
InChIInChI=1S/C14H16N2O3/c1-3-7-16-9-11(8-15-16)19-13-10(2)5-4-6-12(13)14(17)18/h4-6,8-9H,3,7H2,1-2H3,(H,17,18)
InChIKeyPQNZLQWDSVLNMF-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.09
Rot. Bonds5

About 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid

3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid (PubChem CID 107112612) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
PubChem CID107112612
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
SMILESCCCn1cc(Oc2c(C)cccc2C(=O)O)cn1
InChIInChI=1S/C14H16N2O3/c1-3-7-16-9-11(8-15-16)19-13-10(2)5-4-6-12(13)14(17)18/h4-6,8-9H,3,7H2,1-2H3,(H,17,18)
InChIKeyPQNZLQWDSVLNMF-UHFFFAOYSA-N
XLogP3.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate
CID 116802581
1-[2-(1-propylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801605
2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116803992
2-bromo-6-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 114888731
2-(4-butylphenoxy)-3-methylbenzoic acid
CID 107112600
2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116800805
3-chloro-2-(1-propylpyrazol-4-yl)oxybenzaldehyde
CID 114067265
4-(1-propylpyrazol-4-yl)oxythiophene-2-carboxylic acid
CID 116801908
3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 54929892
2,6-dimethyl-4-(1-propylpyrazol-4-yl)oxypyridine-3-carboxylic acid
CID 116803994
2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
CID 152525189
2-fluoro-5-[(1-propylpyrazol-4-yl)oxymethyl]benzoic acid
CID 107881276

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid?
The IUPAC name of 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid (CID 107112612) is 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid?
The canonical SMILES for 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid is CCCn1cc(Oc2c(C)cccc2C(=O)O)cn1.
What is the InChIKey of 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid?
The InChIKey is PQNZLQWDSVLNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-7-16-9-11(8-15-16)19-13-10(2)5-4-6-12(13)14(17)18/h4-6,8-9H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid?
3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 107112612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).