3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid

C22H24N2O2 — CID 174872476

IUPAC3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1ccc(-c2n[nH]c(C(=O)O)c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H24N2O2/c1-13(2)15-5-9-17(10-6-15)19-20(23-24-21(19)22(25)26)18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3,(H,23,24)(H,25,26)
InChIKeyCVXWZZXSUAPQIF-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.69
Rot. Bonds5

About 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid

3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 174872476) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID174872476
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1ccc(-c2n[nH]c(C(=O)O)c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H24N2O2/c1-13(2)15-5-9-17(10-6-15)19-20(23-24-21(19)22(25)26)18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3,(H,23,24)(H,25,26)
InChIKeyCVXWZZXSUAPQIF-UHFFFAOYSA-N
XLogP5.69
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (CID 174872476) is 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is CC(C)c1ccc(-c2n[nH]c(C(=O)O)c2-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is CVXWZZXSUAPQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-13(2)15-5-9-17(10-6-15)19-20(23-24-21(19)22(25)26)18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 174872476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).