3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid

C20H19BrN2O3 — CID 3795495

IUPAC3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(Br)cc2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C20H19BrN2O3/c1-3-4-17-18(20(24)25)19(13-5-7-14(21)8-6-13)22-23(17)15-9-11-16(26-2)12-10-15/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyCVQGAMBBPWUKAJ-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.96
Rot. Bonds6

About 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid

3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3795495) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3795495
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(Br)cc2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C20H19BrN2O3/c1-3-4-17-18(20(24)25)19(13-5-7-14(21)8-6-13)22-23(17)15-9-11-16(26-2)12-10-15/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyCVQGAMBBPWUKAJ-UHFFFAOYSA-N
XLogP4.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid
CID 3328860
3-(4-fluorophenyl)-1-phenyl-5-propylpyrazole-4-carboxylic acid
CID 3796959
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
CID 3287725
3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3798978
1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3875858
5-chloro-1-(4-methoxyphenyl)-3-phenylpyrazole-4-carboxylic acid
CID 82364034
1-(4-methoxyphenyl)-5-methyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3608503
1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3379091
4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
CID 71126308
3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3866380

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid (CID 3795495) is 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2ccc(Br)cc2)nn1-c1ccc(OC)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is CVQGAMBBPWUKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-3-4-17-18(20(24)25)19(13-5-7-14(21)8-6-13)22-23(17)15-9-11-16(26-2)12-10-15/h5-12H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 415.29 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3795495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).