[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone

C39H30N6O6 — CID 136797774

IUPAC[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(O)c1C(=O)c1cc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc(C(=O)c2c(C)nn(-c3ccccc3)c2O)c1
InChIInChI=1S/C39H30N6O6/c1-22-31(37(49)43(40-22)28-13-7-4-8-14-28)34(46)25-19-26(35(47)32-23(2)41-44(38(32)50)29-15-9-5-10-16-29)21-27(20-25)36(48)33-24(3)42-45(39(33)51)30-17-11-6-12-18-30/h4-21,49-51H,1-3H3
InChIKeyJBDHPCQXFOPSOP-UHFFFAOYSA-N
MW678.71 g/mol
LogP5.98
Rot. Bonds9

About [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone

[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 136797774) has the molecular formula C39H30N6O6 and a molecular weight of 678.71 g/mol. Its IUPAC name is [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID136797774
Molecular FormulaC39H30N6O6
Molecular Weight678.71 g/mol
Exact Mass678.22
IUPAC Name[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(O)c1C(=O)c1cc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc(C(=O)c2c(C)nn(-c3ccccc3)c2O)c1
InChIInChI=1S/C39H30N6O6/c1-22-31(37(49)43(40-22)28-13-7-4-8-14-28)34(46)25-19-26(35(47)32-23(2)41-44(38(32)50)29-15-9-5-10-16-29)21-27(20-25)36(48)33-24(3)42-45(39(33)51)30-17-11-6-12-18-30/h4-21,49-51H,1-3H3
InChIKeyJBDHPCQXFOPSOP-UHFFFAOYSA-N
XLogP5.98
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.71
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

5-fluoro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 121222038
5-(2-hydroxyethyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 12826132
[3,5-bis(trifluoromethyl)phenyl]-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazol-4-yl]methanone;manganese
CID 177064674
4-amino-3-methyl-1-phenylpyrazole-5-carboxylic acid
CID 82393477
(2,6-difluorophenyl)-(4-hydroxy-3-methyl-1-phenylpyrazol-5-yl)methanone
CID 136722892
N-(2-hydroxyphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19472293
4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde
CID 174367620
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 3748020
copper bis(3-methyl-1-phenyl-4-propanoylpyrazol-5-olate)
CID 6515106
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9209660
(2-hydroxy-5-methylphenyl)-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)methanone
CID 901814
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone (CID 136797774) is [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone is Cc1nn(-c2ccccc2)c(O)c1C(=O)c1cc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc(C(=O)c2c(C)nn(-c3ccccc3)c2O)c1.
What is the InChIKey of [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is JBDHPCQXFOPSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6O6/c1-22-31(37(49)43(40-22)28-13-7-4-8-14-28)34(46)25-19-26(35(47)32-23(2)41-44(38(32)50)29-15-9-5-10-16-29)21-27(20-25)36(48)33-24(3)42-45(39(33)51)30-17-11-6-12-18-30/h4-21,49-51H,1-3H3.
What are the key properties of [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone?
[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 678.71 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 136797774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).