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

C18H24ClF3N6S — CID 19334467

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)c(C)n1
InChIInChI=1S/C18H24ClF3N6S/c1-3-27-10-13(11(2)25-27)9-24-17(29)23-7-4-8-28-15(12-5-6-12)14(19)16(26-28)18(20,21)22/h10,12H,3-9H2,1-2H3,(H2,23,24,29)
InChIKeyWBEHQQUURFXGCT-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.01
Rot. Bonds8

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19334467) has the molecular formula C18H24ClF3N6S and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19334467
Molecular FormulaC18H24ClF3N6S
Molecular Weight448.95 g/mol
Exact Mass448.14
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)c(C)n1
InChIInChI=1S/C18H24ClF3N6S/c1-3-27-10-13(11(2)25-27)9-24-17(29)23-7-4-8-28-15(12-5-6-12)14(19)16(26-28)18(20,21)22/h10,12H,3-9H2,1-2H3,(H2,23,24,29)
InChIKeyWBEHQQUURFXGCT-UHFFFAOYSA-N
XLogP4.01
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.01
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'}

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Related Compounds

1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
CID 2169111
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 4770349
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea
CID 17297853
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328101
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19334342
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19334343
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334354
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19334361
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334434
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea
CID 19334435
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea
CID 19334437
1-Butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334440

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19334467) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)c(C)n1.
What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is WBEHQQUURFXGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N6S/c1-3-27-10-13(11(2)25-27)9-24-17(29)23-7-4-8-28-15(12-5-6-12)14(19)16(26-28)18(20,21)22/h10,12H,3-9H2,1-2H3,(H2,23,24,29).
What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 448.95 g/mol, XLogP of 4.01, 8 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19334467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).