4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

C21H23ClN2O3 — CID 164616951

IUPAC4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C21H23ClN2O3/c1-21(2,3)19-12-17(14-7-10-18(27-4)16(22)11-14)24(23-19)15-8-5-13(6-9-15)20(25)26/h5-11,17H,12H2,1-4H3,(H,25,26)
InChIKeyKZFCPCWAJRWAJU-UHFFFAOYSA-N
MW386.88 g/mol
LogP5.40
Rot. Bonds4

About 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164616951) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164616951
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C21H23ClN2O3/c1-21(2,3)19-12-17(14-7-10-18(27-4)16(22)11-14)24(23-19)15-8-5-13(6-9-15)20(25)26/h5-11,17H,12H2,1-4H3,(H,25,26)
InChIKeyKZFCPCWAJRWAJU-UHFFFAOYSA-N
XLogP5.40
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164616951) is 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is KZFCPCWAJRWAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-21(2,3)19-12-17(14-7-10-18(27-4)16(22)11-14)24(23-19)15-8-5-13(6-9-15)20(25)26/h5-11,17H,12H2,1-4H3,(H,25,26).
What are the key properties of 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 386.88 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164616951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).