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

C15H15ClF4N4S — CID 17381041

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C15H15ClF4N4S/c1-9-12(16)13(15(18,19)20)23-24(9)8-4-7-21-14(25)22-11-6-3-2-5-10(11)17/h2-3,5-6H,4,7-8H2,1H3,(H2,21,22,25)
InChIKeyINXMQMHHRCDOHA-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.38
Rot. Bonds5

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea (PubChem CID 17381041) has the molecular formula C15H15ClF4N4S and a molecular weight of 394.83 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea
PubChem CID17381041
Molecular FormulaC15H15ClF4N4S
Molecular Weight394.83 g/mol
Exact Mass394.06
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C15H15ClF4N4S/c1-9-12(16)13(15(18,19)20)23-24(9)8-4-7-21-14(25)22-11-6-3-2-5-10(11)17/h2-3,5-6H,4,7-8H2,1H3,(H2,21,22,25)
InChIKeyINXMQMHHRCDOHA-UHFFFAOYSA-N
XLogP4.38
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19572878
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326191
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334160
3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
CID 19326176
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea
CID 19334424
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-2-methylbenzamide
CID 19326115
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
CID 19326180
4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
CID 19325925
4-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethylpyrazole-3-carboxamide
CID 19325915
1-(2,4-difluorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 17266651
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea
CID 19334431
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22208644

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea (CID 17381041) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is INXMQMHHRCDOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF4N4S/c1-9-12(16)13(15(18,19)20)23-24(9)8-4-7-21-14(25)22-11-6-3-2-5-10(11)17/h2-3,5-6H,4,7-8H2,1H3,(H2,21,22,25).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 394.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-(2-fluorophenyl)thiourea is sourced from PubChem (CID 17381041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).