3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide

C19H22N6O4S — CID 121410239

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(S(N)(=O)=O)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C19H22N6O4S/c1-10-7-12(8-11(2)16(10)26)9-22-18-15(17(20)27)19(25-24-18)23-13-3-5-14(6-4-13)30(21,28)29/h3-8,26H,9H2,1-2H3,(H2,20,27)(H2,21,28,29)(H3,22,23,24,25)
InChIKeyNZORYUHKWUMBIE-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.83
Rot. Bonds7

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide (PubChem CID 121410239) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide
PubChem CID121410239
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(S(N)(=O)=O)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C19H22N6O4S/c1-10-7-12(8-11(2)16(10)26)9-22-18-15(17(20)27)19(25-24-18)23-13-3-5-14(6-4-13)30(21,28)29/h3-8,26H,9H2,1-2H3,(H2,20,27)(H2,21,28,29)(H3,22,23,24,25)
InChIKeyNZORYUHKWUMBIE-UHFFFAOYSA-N
XLogP1.83
TPSA176.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide (CID 121410239) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(S(N)(=O)=O)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is NZORYUHKWUMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-10-7-12(8-11(2)16(10)26)9-22-18-15(17(20)27)19(25-24-18)23-13-3-5-14(6-4-13)30(21,28)29/h3-8,26H,9H2,1-2H3,(H2,20,27)(H2,21,28,29)(H3,22,23,24,25).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 1.83, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-sulfamoylanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).