3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide

C22H24N4O5S — CID 667273

IUPAC3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)cc1C
InChIInChI=1S/C22H24N4O5S/c1-14-11-18(21(27)12-15(14)2)19-13-20(25-24-19)22(28)23-16-3-5-17(6-4-16)32(29,30)26-7-9-31-10-8-26/h3-6,11-13,27H,7-10H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyHEAATTRSDRGCPD-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.67
Rot. Bonds5

About 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide

3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 667273) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID667273
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)cc1C
InChIInChI=1S/C22H24N4O5S/c1-14-11-18(21(27)12-15(14)2)19-13-20(25-24-19)22(28)23-16-3-5-17(6-4-16)32(29,30)26-7-9-31-10-8-26/h3-6,11-13,27H,7-10H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyHEAATTRSDRGCPD-UHFFFAOYSA-N
XLogP2.67
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide (CID 667273) is 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide is Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)cc1C.
What is the InChIKey of 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is HEAATTRSDRGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14-11-18(21(27)12-15(14)2)19-13-20(25-24-19)22(28)23-16-3-5-17(6-4-16)32(29,30)26-7-9-31-10-8-26/h3-6,11-13,27H,7-10H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,5-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 667273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).