1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea

C17H14FN5O2S — CID 8812962

IUPAC1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C17H14FN5O2S/c18-11-6-8-12(9-7-11)19-17(26)21-20-16(25)15-14(24)10-23(22-15)13-4-2-1-3-5-13/h1-10,24H,(H,20,25)(H2,19,21,26)
InChIKeyCCZAZDRJSPVMJF-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.35
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea

1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea (PubChem CID 8812962) has the molecular formula C17H14FN5O2S and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
PubChem CID8812962
Molecular FormulaC17H14FN5O2S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC Name1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C17H14FN5O2S/c18-11-6-8-12(9-7-11)19-17(26)21-20-16(25)15-14(24)10-23(22-15)13-4-2-1-3-5-13/h1-10,24H,(H,20,25)(H2,19,21,26)
InChIKeyCCZAZDRJSPVMJF-UHFFFAOYSA-N
XLogP2.35
TPSA91.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
CID 8812973
4-hydroxy-N'-pentanoyl-1-phenylpyrazole-3-carbohydrazide
CID 17478623
4-hydroxy-1-phenyl-N'-(thiophene-3-carbonyl)pyrazole-3-carbohydrazide
CID 9452480
N'-(2,5-dimethylfuran-3-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17415770
N'-[2-(4-chlorophenyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17483063
4-hydroxy-1-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 112812529
4-hydroxy-1-phenyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazole-3-carboxamide
CID 126777508
4-hydroxy-N'-[2-(1H-indol-3-yl)acetyl]-1-phenylpyrazole-3-carbohydrazide
CID 51186249
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
4-hydroxy-N'-(4-phenoxybutanoyl)-1-phenylpyrazole-3-carbohydrazide
CID 46657547
4-hydroxy-1-phenyl-N-(propan-2-ylideneamino)pyrazole-3-carboxamide
CID 71898477
N'-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17419223

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea (CID 8812962) is 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)c1nn(-c2ccccc2)cc1O.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
The InChIKey is CCZAZDRJSPVMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S/c18-11-6-8-12(9-7-11)19-17(26)21-20-16(25)15-14(24)10-23(22-15)13-4-2-1-3-5-13/h1-10,24H,(H,20,25)(H2,19,21,26).
What are the key properties of 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea?
1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea has a molecular weight of 371.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 8812962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).