[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate

C27H19ClN2O2S — CID 5140345

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccc3ccccc23)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN2O2S/c1-18-25(33-22-16-14-20(28)15-17-22)26(30(29-18)21-10-3-2-4-11-21)32-27(31)24-13-7-9-19-8-5-6-12-23(19)24/h2-17H,1H3
InChIKeyMYRLSFOIHPPENV-UHFFFAOYSA-N
MW470.98 g/mol
LogP7.36
Rot. Bonds5

About [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate (PubChem CID 5140345) has the molecular formula C27H19ClN2O2S and a molecular weight of 470.98 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
PubChem CID5140345
Molecular FormulaC27H19ClN2O2S
Molecular Weight470.98 g/mol
Exact Mass470.09
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccc3ccccc23)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN2O2S/c1-18-25(33-22-16-14-20(28)15-17-22)26(30(29-18)21-10-3-2-4-11-21)32-27(31)24-13-7-9-19-8-5-6-12-23(19)24/h2-17H,1H3
InChIKeyMYRLSFOIHPPENV-UHFFFAOYSA-N
XLogP7.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate (CID 5140345) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2cccc3ccccc23)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
The InChIKey is MYRLSFOIHPPENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O2S/c1-18-25(33-22-16-14-20(28)15-17-22)26(30(29-18)21-10-3-2-4-11-21)32-27(31)24-13-7-9-19-8-5-6-12-23(19)24/h2-17H,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate has a molecular weight of 470.98 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 5140345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).