[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate

C21H17N3O4S — CID 4225666

IUPAC[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc4ccccc4c3)cc2N)cc1
InChIInChI=1S/C21H17N3O4S/c1-14-6-10-18(11-7-14)29(26,27)24-19(22)13-20(23-24)28-21(25)17-9-8-15-4-2-3-5-16(15)12-17/h2-13H,22H2,1H3
InChIKeyWNCHAVPBGMNXNZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.38
Rot. Bonds4

About [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate

[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate (PubChem CID 4225666) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate
PubChem CID4225666
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc4ccccc4c3)cc2N)cc1
InChIInChI=1S/C21H17N3O4S/c1-14-6-10-18(11-7-14)29(26,27)24-19(22)13-20(23-24)28-21(25)17-9-8-15-4-2-3-5-16(15)12-17/h2-13H,22H2,1H3
InChIKeyWNCHAVPBGMNXNZ-UHFFFAOYSA-N
XLogP3.38
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate (CID 4225666) is [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate is Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc4ccccc4c3)cc2N)cc1.
What is the InChIKey of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate?
The InChIKey is WNCHAVPBGMNXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-14-6-10-18(11-7-14)29(26,27)24-19(22)13-20(23-24)28-21(25)17-9-8-15-4-2-3-5-16(15)12-17/h2-13H,22H2,1H3.
What are the key properties of [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate?
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 4225666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).