1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

C19H16ClN5OS — CID 23939039

IUPAC1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2cc(Cl)ccc2C#N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H16ClN5OS/c1-12-17(18(26)25(24(12)2)15-6-4-3-5-7-15)23-19(27)22-16-10-14(20)9-8-13(16)11-21/h3-10H,1-2H3,(H2,22,23,27)
InChIKeyIFASVNDNNLPUMS-UHFFFAOYSA-N
MW397.89 g/mol
LogP3.82
Rot. Bonds3

About 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 23939039) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
PubChem CID23939039
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2cc(Cl)ccc2C#N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H16ClN5OS/c1-12-17(18(26)25(24(12)2)15-6-4-3-5-7-15)23-19(27)22-16-10-14(20)9-8-13(16)11-21/h3-10H,1-2H3,(H2,22,23,27)
InChIKeyIFASVNDNNLPUMS-UHFFFAOYSA-N
XLogP3.82
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23936545
3-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
CID 1298459
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 4858127
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodobenzamide
CID 39705744
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 23855913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 23939039) is 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is Cc1c(NC(=S)Nc2cc(Cl)ccc2C#N)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The InChIKey is IFASVNDNNLPUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-12-17(18(26)25(24(12)2)15-6-4-3-5-7-15)23-19(27)22-16-10-14(20)9-8-13(16)11-21/h3-10H,1-2H3,(H2,22,23,27).
What are the key properties of 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 397.89 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 23939039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).