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

C19H22ClF3N4S — CID 19334431

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea
SMILESFC(F)(F)c1nn(CCCNC(=S)NCCc2ccccc2)c(C2CC2)c1Cl
InChIInChI=1S/C19H22ClF3N4S/c20-15-16(14-7-8-14)27(26-17(15)19(21,22)23)12-4-10-24-18(28)25-11-9-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,24,25,28)
InChIKeyBUSKEBBWFACWIX-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.53
Rot. Bonds8

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea (PubChem CID 19334431) has the molecular formula C19H22ClF3N4S and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea
PubChem CID19334431
Molecular FormulaC19H22ClF3N4S
Molecular Weight430.93 g/mol
Exact Mass430.12
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea
SMILESFC(F)(F)c1nn(CCCNC(=S)NCCc2ccccc2)c(C2CC2)c1Cl
InChIInChI=1S/C19H22ClF3N4S/c20-15-16(14-7-8-14)27(26-17(15)19(21,22)23)12-4-10-24-18(28)25-11-9-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,24,25,28)
InChIKeyBUSKEBBWFACWIX-UHFFFAOYSA-N
XLogP4.53
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.53
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea
CID 19334424
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
CID 19334471
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea
CID 19334453
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopropanecarboxamide
CID 19323953
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methoxybenzamide
CID 19323971
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334461
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide
CID 19323958
4-chloro-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 19323932
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19323983
4-chloro-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768806
(E)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19323965
(2R)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]oxolane-2-carboxamide
CID 51389907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea (CID 19334431) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea is FC(F)(F)c1nn(CCCNC(=S)NCCc2ccccc2)c(C2CC2)c1Cl.
What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea?
The InChIKey is BUSKEBBWFACWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4S/c20-15-16(14-7-8-14)27(26-17(15)19(21,22)23)12-4-10-24-18(28)25-11-9-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,24,25,28).
What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea has a molecular weight of 430.93 g/mol, XLogP of 4.53, 8 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19334431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).