1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea

C19H23F3N4S — CID 17300729

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C19H23F3N4S/c1-13-3-5-14(6-4-13)12-24-18(27)23-9-2-10-26-16(15-7-8-15)11-17(25-26)19(20,21)22/h3-6,11,15H,2,7-10,12H2,1H3,(H2,23,24,27)
InChIKeyLPPPCWIYUYQPAA-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.14
Rot. Bonds7

About 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 17300729) has the molecular formula C19H23F3N4S and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID17300729
Molecular FormulaC19H23F3N4S
Molecular Weight396.48 g/mol
Exact Mass396.16
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C19H23F3N4S/c1-13-3-5-14(6-4-13)12-24-18(27)23-9-2-10-26-16(15-7-8-15)11-17(25-26)19(20,21)22/h3-6,11,15H,2,7-10,12H2,1H3,(H2,23,24,27)
InChIKeyLPPPCWIYUYQPAA-UHFFFAOYSA-N
XLogP4.14
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.14
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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19334352
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
CID 19334347
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19523153
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-fluorophenyl)urea
CID 17374525
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279711
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea
CID 19334424
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334359
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-fluorobenzamide
CID 19297898
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methylpyrazole-3-carboxamide
CID 17020642
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555876

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea (CID 17300729) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is LPPPCWIYUYQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4S/c1-13-3-5-14(6-4-13)12-24-18(27)23-9-2-10-26-16(15-7-8-15)11-17(25-26)19(20,21)22/h3-6,11,15H,2,7-10,12H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 396.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 17300729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).