benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide

C26H20N4O7S — CID 174285445

IUPACbenzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(N)=O)c2-c2ccc(C#N)cc2)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H14N4O3S.C8H6O4/c1-26(24,25)14-8-6-13(7-9-14)16-15(17(18(20)23)22-21-16)12-4-2-11(10-19)3-5-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-9H,1H3,(H2,20,23)(H,21,22);1-4H,(H,9,10)(H,11,12)
InChIKeyMMOFTMWNFLIUGZ-UHFFFAOYSA-N
MW532.53 g/mol
LogP3.20
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide

benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 174285445) has the molecular formula C26H20N4O7S and a molecular weight of 532.53 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID174285445
Molecular FormulaC26H20N4O7S
Molecular Weight532.53 g/mol
Exact Mass532.11
IUPAC Namebenzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(N)=O)c2-c2ccc(C#N)cc2)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H14N4O3S.C8H6O4/c1-26(24,25)14-8-6-13(7-9-14)16-15(17(18(20)23)22-21-16)12-4-2-11(10-19)3-5-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-9H,1H3,(H2,20,23)(H,21,22);1-4H,(H,9,10)(H,11,12)
InChIKeyMMOFTMWNFLIUGZ-UHFFFAOYSA-N
XLogP3.20
TPSA204.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide (CID 174285445) is benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide is CS(=O)(=O)c1ccc(-c2n[nH]c(C(N)=O)c2-c2ccc(C#N)cc2)cc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MMOFTMWNFLIUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S.C8H6O4/c1-26(24,25)14-8-6-13(7-9-14)16-15(17(18(20)23)22-21-16)12-4-2-11(10-19)3-5-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-9H,1H3,(H2,20,23)(H,21,22);1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 174285445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).