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

C18H29ClF3N5S — CID 19334435

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C18H29ClF3N5S/c1-3-26(4-2)11-5-9-23-17(28)24-10-6-12-27-15(13-7-8-13)14(19)16(25-27)18(20,21)22/h13H,3-12H2,1-2H3,(H2,23,24,28)
InChIKeyQWMHWAFIUCICTJ-UHFFFAOYSA-N
MW439.98 g/mol
LogP4.02
Rot. Bonds11

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea (PubChem CID 19334435) has the molecular formula C18H29ClF3N5S and a molecular weight of 439.98 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea
PubChem CID19334435
Molecular FormulaC18H29ClF3N5S
Molecular Weight439.98 g/mol
Exact Mass439.18
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C18H29ClF3N5S/c1-3-26(4-2)11-5-9-23-17(28)24-10-6-12-27-15(13-7-8-13)14(19)16(25-27)18(20,21)22/h13H,3-12H2,1-2H3,(H2,23,24,28)
InChIKeyQWMHWAFIUCICTJ-UHFFFAOYSA-N
XLogP4.02
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea (CID 19334435) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is QWMHWAFIUCICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClF3N5S/c1-3-26(4-2)11-5-9-23-17(28)24-10-6-12-27-15(13-7-8-13)14(19)16(25-27)18(20,21)22/h13H,3-12H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 439.98 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-(diethylamino)propyl]thiourea is sourced from PubChem (CID 19334435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).