4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride

C30H29ClN4O4 — CID 24761572

IUPAC4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride
SMILESCc1c(C(c2ccc(C(=O)O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C30H28N4O4.ClH/c1-19-25(28(35)33(31(19)3)23-11-7-5-8-12-23)27(21-15-17-22(18-16-21)30(37)38)26-20(2)32(4)34(29(26)36)24-13-9-6-10-14-24;/h5-18,27H,1-4H3,(H,37,38);1H
InChIKeyCYWSABNZUVEWBC-UHFFFAOYSA-N
MW545.04 g/mol
LogP4.58
Rot. Bonds6

About 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride

4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride (PubChem CID 24761572) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride
PubChem CID24761572
Molecular FormulaC30H29ClN4O4
Molecular Weight545.04 g/mol
Exact Mass544.19
IUPAC Name4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride
SMILESCc1c(C(c2ccc(C(=O)O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C30H28N4O4.ClH/c1-19-25(28(35)33(31(19)3)23-11-7-5-8-12-23)27(21-15-17-22(18-16-21)30(37)38)26-20(2)32(4)34(29(26)36)24-13-9-6-10-14-24;/h5-18,27H,1-4H3,(H,37,38);1H
InChIKeyCYWSABNZUVEWBC-UHFFFAOYSA-N
XLogP4.58
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Cay10583
CID 51529932
2'-{[Methyl(phenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 877229
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CID 71254998
2-[(Biphenyl-4-ylcarbonyl)(methyl)amino]benzoic acid
CID 11530041
4,4'-[(4-hydroxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
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Methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate
CID 2841693
4-[bis(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 4390439
5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162647815
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867
2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid
CID 162653821
2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162654469
2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid
CID 162655235

Frequently Asked Questions

What is the IUPAC name of 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride (CID 24761572) is 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride is Cc1c(C(c2ccc(C(=O)O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl.
What is the InChIKey of 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride?
The InChIKey is CYWSABNZUVEWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4.ClH/c1-19-25(28(35)33(31(19)3)23-11-7-5-8-12-23)27(21-15-17-22(18-16-21)30(37)38)26-20(2)32(4)34(29(26)36)24-13-9-6-10-14-24;/h5-18,27H,1-4H3,(H,37,38);1H.
What are the key properties of 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride?
4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride has a molecular weight of 545.04 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 24761572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).