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

C14H16ClF3N4OS — CID 19572850

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCc1ccco1
InChIInChI=1S/C14H16ClF3N4OS/c1-9-11(15)12(14(16,17)18)21-22(9)6-3-5-19-13(24)20-8-10-4-2-7-23-10/h2,4,7H,3,5-6,8H2,1H3,(H2,19,20,24)
InChIKeyNYQUHLALLXFKAY-UHFFFAOYSA-N
MW380.82 g/mol
LogP3.51
Rot. Bonds6

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19572850) has the molecular formula C14H16ClF3N4OS and a molecular weight of 380.82 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19572850
Molecular FormulaC14H16ClF3N4OS
Molecular Weight380.82 g/mol
Exact Mass380.07
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCc1ccco1
InChIInChI=1S/C14H16ClF3N4OS/c1-9-11(15)12(14(16,17)18)21-22(9)6-3-5-19-13(24)20-8-10-4-2-7-23-10/h2,4,7H,3,5-6,8H2,1H3,(H2,19,20,24)
InChIKeyNYQUHLALLXFKAY-UHFFFAOYSA-N
XLogP3.51
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 53.51
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea (CID 19572850) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCc1ccco1.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is NYQUHLALLXFKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4OS/c1-9-11(15)12(14(16,17)18)21-22(9)6-3-5-19-13(24)20-8-10-4-2-7-23-10/h2,4,7H,3,5-6,8H2,1H3,(H2,19,20,24).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 380.82 g/mol, XLogP of 3.51, 6 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19572850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).