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

C18H16ClN5O3S — CID 23936545

IUPAC1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16ClN5O3S/c1-11-16(17(25)23(22(11)2)12-6-4-3-5-7-12)21-18(28)20-15-10-13(24(26)27)8-9-14(15)19/h3-10H,1-2H3,(H2,20,21,28)
InChIKeyOUNHDECZJBWKHS-UHFFFAOYSA-N
MW417.88 g/mol
LogP3.85
Rot. Bonds4

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

1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 23936545) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
PubChem CID23936545
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16ClN5O3S/c1-11-16(17(25)23(22(11)2)12-6-4-3-5-7-12)21-18(28)20-15-10-13(24(26)27)8-9-14(15)19/h3-10H,1-2H3,(H2,20,21,28)
InChIKeyOUNHDECZJBWKHS-UHFFFAOYSA-N
XLogP3.85
TPSA94.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 53.85
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135635862
1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23939039
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 23855913
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide
CID 2971544
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
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
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 23936545) is 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is Cc1c(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The InChIKey is OUNHDECZJBWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-11-16(17(25)23(22(11)2)12-6-4-3-5-7-12)21-18(28)20-15-10-13(24(26)27)8-9-14(15)19/h3-10H,1-2H3,(H2,20,21,28).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 417.88 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 23936545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).