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

C19H19N5O3S — CID 23855913

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O3S/c1-12-9-10-14(11-16(12)24(26)27)20-19(28)21-17-13(2)22(3)23(18(17)25)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,20,21,28)
InChIKeySVBMXKJSPDBZDU-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.51
Rot. Bonds4

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea (PubChem CID 23855913) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
PubChem CID23855913
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O3S/c1-12-9-10-14(11-16(12)24(26)27)20-19(28)21-17-13(2)22(3)23(18(17)25)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,20,21,28)
InChIKeySVBMXKJSPDBZDU-UHFFFAOYSA-N
XLogP3.51
TPSA94.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.51
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-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23936545
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-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea
CID 25039554
methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate
CID 2281768
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
CID 23737667
4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 21234155
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-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2415655

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea (CID 23855913) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea is Cc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea?
The InChIKey is SVBMXKJSPDBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12-9-10-14(11-16(12)24(26)27)20-19(28)21-17-13(2)22(3)23(18(17)25)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,20,21,28).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea has a molecular weight of 397.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea is sourced from PubChem (CID 23855913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).