(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone

C18H14ClN3O3S — CID 3883936

IUPAC(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
SMILESCc1nn(C(=O)c2ccccc2Cl)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN3O3S/c1-11-17(26-14-9-7-13(8-10-14)22(24)25)12(2)21(20-11)18(23)15-5-3-4-6-16(15)19/h3-10H,1-2H3
InChIKeyQTUPNVBBPQDHLS-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.90
Rot. Bonds4

About (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone

(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone (PubChem CID 3883936) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
PubChem CID3883936
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
SMILESCc1nn(C(=O)c2ccccc2Cl)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN3O3S/c1-11-17(26-14-9-7-13(8-10-14)22(24)25)12(2)21(20-11)18(23)15-5-3-4-6-16(15)19/h3-10H,1-2H3
InChIKeyQTUPNVBBPQDHLS-UHFFFAOYSA-N
XLogP4.90
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone
CID 1184193
(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
CID 603525
(4-chlorophenyl)-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
CID 723037
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 2257691
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
[4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 71812136
[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
CID 2136464
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
2-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 35929032
3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole
CID 23940510
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone (CID 3883936) is (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone is Cc1nn(C(=O)c2ccccc2Cl)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone?
The InChIKey is QTUPNVBBPQDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-11-17(26-14-9-7-13(8-10-14)22(24)25)12(2)21(20-11)18(23)15-5-3-4-6-16(15)19/h3-10H,1-2H3.
What are the key properties of (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone?
(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone has a molecular weight of 387.85 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone is sourced from PubChem (CID 3883936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).