1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea

C19H19ClF4N6S — CID 19572878

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C19H19ClF4N6S/c1-12-16(20)17(19(22,23)24)28-30(12)9-4-8-25-18(31)26-15-7-10-29(27-15)11-13-5-2-3-6-14(13)21/h2-3,5-7,10H,4,8-9,11H2,1H3,(H2,25,26,27,31)
InChIKeyRKULKQGECHBDDN-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.62
Rot. Bonds7

About 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19572878) has the molecular formula C19H19ClF4N6S and a molecular weight of 474.92 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19572878
Molecular FormulaC19H19ClF4N6S
Molecular Weight474.92 g/mol
Exact Mass474.10
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C19H19ClF4N6S/c1-12-16(20)17(19(22,23)24)28-30(12)9-4-8-25-18(31)26-15-7-10-29(27-15)11-13-5-2-3-6-14(13)21/h2-3,5-7,10H,4,8-9,11H2,1H3,(H2,25,26,27,31)
InChIKeyRKULKQGECHBDDN-UHFFFAOYSA-N
XLogP4.62
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea
CID 17381041
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573051
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324796
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334359
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395220
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19324905
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334102
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573124
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395237
1-(1,3-dimethylpyrazol-4-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19342858
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19572878) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccn(Cc2ccccc2F)n1.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is RKULKQGECHBDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N6S/c1-12-16(20)17(19(22,23)24)28-30(12)9-4-8-25-18(31)26-15-7-10-29(27-15)11-13-5-2-3-6-14(13)21/h2-3,5-7,10H,4,8-9,11H2,1H3,(H2,25,26,27,31).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 474.92 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19572878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).