3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate

C25H24N6O5S — CID 160680362

IUPAC3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate
SMILESCc1cc(NS(=O)c2ccc(NC(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)cc2)no1.O
InChIInChI=1S/C25H22N6O4S.H2O/c1-16-13-24(29-35-16)30-36(34)19-10-8-18(9-11-19)27-25(33)31-22(20-6-2-3-7-23(20)32)14-21(28-31)17-5-4-12-26-15-17;/h2-13,15,22,32H,14H2,1H3,(H,27,33)(H,29,30);1H2
InChIKeyZFZRZRPOSIXFPT-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.78
Rot. Bonds6

About 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate

3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate (PubChem CID 160680362) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate
PubChem CID160680362
Molecular FormulaC25H24N6O5S
Molecular Weight520.57 g/mol
Exact Mass520.15
IUPAC Name3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate
SMILESCc1cc(NS(=O)c2ccc(NC(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)cc2)no1.O
InChIInChI=1S/C25H22N6O4S.H2O/c1-16-13-24(29-35-16)30-36(34)19-10-8-18(9-11-19)27-25(33)31-22(20-6-2-3-7-23(20)32)14-21(28-31)17-5-4-12-26-15-17;/h2-13,15,22,32H,14H2,1H3,(H,27,33)(H,29,30);1H2
InChIKeyZFZRZRPOSIXFPT-UHFFFAOYSA-N
XLogP3.78
TPSA164.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate (CID 160680362) is 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate is Cc1cc(NS(=O)c2ccc(NC(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)cc2)no1.O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate?
The InChIKey is ZFZRZRPOSIXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4S.H2O/c1-16-13-24(29-35-16)30-36(34)19-10-8-18(9-11-19)27-25(33)31-22(20-6-2-3-7-23(20)32)14-21(28-31)17-5-4-12-26-15-17;/h2-13,15,22,32H,14H2,1H3,(H,27,33)(H,29,30);1H2.
What are the key properties of 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate?
3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate has a molecular weight of 520.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfinamoyl]phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide;hydrate is sourced from PubChem (CID 160680362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).