(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate

C23H16ClN3O4S — CID 4179436

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1Sc1ccccc1
InChIInChI=1S/C23H16ClN3O4S/c1-15-21(32-18-10-6-3-7-11-18)22(26(25-15)17-8-4-2-5-9-17)31-23(28)19-14-16(24)12-13-20(19)27(29)30/h2-14H,1H3
InChIKeyJYUOKLMPIURLOL-UHFFFAOYSA-N
MW465.92 g/mol
LogP6.11
Rot. Bonds6

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate (PubChem CID 4179436) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
PubChem CID4179436
Molecular FormulaC23H16ClN3O4S
Molecular Weight465.92 g/mol
Exact Mass465.06
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1Sc1ccccc1
InChIInChI=1S/C23H16ClN3O4S/c1-15-21(32-18-10-6-3-7-11-18)22(26(25-15)17-8-4-2-5-9-17)31-23(28)19-14-16(24)12-13-20(19)27(29)30/h2-14H,1H3
InChIKeyJYUOKLMPIURLOL-UHFFFAOYSA-N
XLogP6.11
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
CID 3651847
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
CID 3420914
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-iodobenzoate
CID 3633412
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
CID 3359829
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate
CID 4084684
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
CID 5048639
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4282578
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobutanoate
CID 2316475
5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
CID 16960970

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate (CID 4179436) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1Sc1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate?
The InChIKey is JYUOKLMPIURLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c1-15-21(32-18-10-6-3-7-11-18)22(26(25-15)17-8-4-2-5-9-17)31-23(28)19-14-16(24)12-13-20(19)27(29)30/h2-14H,1H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate has a molecular weight of 465.92 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 4179436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).