4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid

C14H15BrN2O2 — CID 118408889

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)ccc1-c1c(Br)cnn1C
InChIInChI=1S/C14H15BrN2O2/c1-3-4-9-7-10(14(18)19)5-6-11(9)13-12(15)8-16-17(13)2/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyLMFZCQXBBKXNGE-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.50
Rot. Bonds4

About 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid

4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid (PubChem CID 118408889) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid
PubChem CID118408889
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)ccc1-c1c(Br)cnn1C
InChIInChI=1S/C14H15BrN2O2/c1-3-4-9-7-10(14(18)19)5-6-11(9)13-12(15)8-16-17(13)2/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyLMFZCQXBBKXNGE-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide
CID 129037916
4-fluoro-3-propylbenzoic acid
CID 11745258
4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide
CID 144929980
5-bromo-1-methyl-6-oxo-3-propylpyridine-2-carboxylic acid
CID 84730225
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
3-dodecyl-4-phenylbenzoic acid
CID 19933758
5-ethyl-4-(4-ethyl-1-methylpyrazol-5-yl)-1-methylpyrrole-2-carboxylic acid
CID 126504480
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole
CID 156656035

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid (CID 118408889) is 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid is CCCc1cc(C(=O)O)ccc1-c1c(Br)cnn1C.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid?
The InChIKey is LMFZCQXBBKXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-3-4-9-7-10(14(18)19)5-6-11(9)13-12(15)8-16-17(13)2/h5-8H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid?
4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid has a molecular weight of 323.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid is sourced from PubChem (CID 118408889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).