1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

C15H17FN6O3S — CID 4748329

IUPAC1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(C(C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3S/c1-8-13(22(24)25)9(2)21(20-8)10(3)14(23)18-19-15(26)17-12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,23)(H2,17,19,26)
InChIKeyUQOBVZLSEJMLAI-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.13
Rot. Bonds4

About 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (PubChem CID 4748329) has the molecular formula C15H17FN6O3S and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
PubChem CID4748329
Molecular FormulaC15H17FN6O3S
Molecular Weight380.41 g/mol
Exact Mass380.11
IUPAC Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(C(C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3S/c1-8-13(22(24)25)9(2)21(20-8)10(3)14(23)18-19-15(26)17-12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,23)(H2,17,19,26)
InChIKeyUQOBVZLSEJMLAI-UHFFFAOYSA-N
XLogP2.13
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.13
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'}

Analyze 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (CID 4748329) is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is Cc1nn(C(C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is UQOBVZLSEJMLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O3S/c1-8-13(22(24)25)9(2)21(20-8)10(3)14(23)18-19-15(26)17-12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,23)(H2,17,19,26).
What are the key properties of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 380.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 4748329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).