2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid

C13H13ClN2O3 — CID 116803992

IUPAC2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
SMILESCCCn1cc(Oc2ccc(C(=O)O)c(Cl)c2)cn1
InChIInChI=1S/C13H13ClN2O3/c1-2-5-16-8-10(7-15-16)19-9-3-4-11(13(17)18)12(14)6-9/h3-4,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyORMZRCABIMMKHK-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.44
Rot. Bonds5

About 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid

2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid (PubChem CID 116803992) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
PubChem CID116803992
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
SMILESCCCn1cc(Oc2ccc(C(=O)O)c(Cl)c2)cn1
InChIInChI=1S/C13H13ClN2O3/c1-2-5-16-8-10(7-15-16)19-9-3-4-11(13(17)18)12(14)6-9/h3-4,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyORMZRCABIMMKHK-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116800805
3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 107112612
1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone
CID 116792877
4-(1-propylpyrazol-4-yl)oxythiophene-2-carboxylic acid
CID 116801908
N-[[2-methyl-4-(1-propylpyrazol-4-yl)oxyphenyl]methyl]ethanamine
CID 116802284
1-[5-(1-propylpyrazol-4-yl)oxy-2-pyridinyl]propan-1-one
CID 116801615
2-bromo-6-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 114888731
2-fluoro-5-[(1-propylpyrazol-4-yl)oxymethyl]benzoic acid
CID 107881276
methyl 5-amino-3-chloro-2-(1-propylpyrazol-4-yl)oxybenzoate
CID 107198187
2-chloro-4-(3,5-dimethoxyphenoxy)benzoic acid
CID 62946260
1-[2-(1-propylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801605
5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide
CID 116801331

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
The IUPAC name of 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid (CID 116803992) is 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
The canonical SMILES for 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid is CCCn1cc(Oc2ccc(C(=O)O)c(Cl)c2)cn1.
What is the InChIKey of 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
The InChIKey is ORMZRCABIMMKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-5-16-8-10(7-15-16)19-9-3-4-11(13(17)18)12(14)6-9/h3-4,6-8H,2,5H2,1H3,(H,17,18).
What are the key properties of 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid has a molecular weight of 280.71 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 116803992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).