1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

C15H17FN6O3S — CID 998782

IUPAC1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3S/c1-9-14(22(24)25)10(2)21(20-9)8-7-13(23)18-19-15(26)17-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,23)(H2,17,19,26)
InChIKeyJYQOKHZBXKPOBY-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.96
Rot. Bonds5

About 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (PubChem CID 998782) has the molecular formula C15H17FN6O3S and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
PubChem CID998782
Molecular FormulaC15H17FN6O3S
Molecular Weight380.41 g/mol
Exact Mass380.11
IUPAC Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3S/c1-9-14(22(24)25)10(2)21(20-9)8-7-13(23)18-19-15(26)17-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,23)(H2,17,19,26)
InChIKeyJYQOKHZBXKPOBY-UHFFFAOYSA-N
XLogP1.96
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
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-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea
CID 998930
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 1000574
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(4-methylphenyl)hydrazinecarbothioamide
CID 843512
N-(4-fluorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998418
1-(4-Chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 998706
1-(3-Chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 999067
N-(4-fluorophenyl)-2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)hydrazinecarbothioamide
CID 999091
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 999141
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-phenylhydrazinecarbothioamide
CID 999614
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 1000301
2-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)-N-phenylhydrazinecarbothioamide
CID 1231788
2-(3-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-{4-nitrophenyl}hydrazinecarbothioamide
CID 3543167

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (CID 998782) is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is JYQOKHZBXKPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O3S/c1-9-14(22(24)25)10(2)21(20-9)8-7-13(23)18-19-15(26)17-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,23)(H2,17,19,26).
What are the key properties of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 380.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 998782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).