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

C16H20ClF3N6S — CID 19572784

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cnn1C
InChIInChI=1S/C16H20ClF3N6S/c1-9-11(8-22-25(9)2)23-15(27)21-6-3-7-26-13(10-4-5-10)12(17)14(24-26)16(18,19)20/h8,10H,3-7H2,1-2H3,(H2,21,23,27)
InChIKeyXQACXQRCTKZZKT-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.85
Rot. Bonds6

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 19572784) has the molecular formula C16H20ClF3N6S and a molecular weight of 420.89 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
PubChem CID19572784
Molecular FormulaC16H20ClF3N6S
Molecular Weight420.89 g/mol
Exact Mass420.11
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cnn1C
InChIInChI=1S/C16H20ClF3N6S/c1-9-11(8-22-25(9)2)23-15(27)21-6-3-7-26-13(10-4-5-10)12(17)14(24-26)16(18,19)20/h8,10H,3-7H2,1-2H3,(H2,21,23,27)
InChIKeyXQACXQRCTKZZKT-UHFFFAOYSA-N
XLogP3.85
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (CID 19572784) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is Cc1c(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cnn1C.
What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is XQACXQRCTKZZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N6S/c1-9-11(8-22-25(9)2)23-15(27)21-6-3-7-26-13(10-4-5-10)12(17)14(24-26)16(18,19)20/h8,10H,3-7H2,1-2H3,(H2,21,23,27).
What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 420.89 g/mol, XLogP of 3.85, 6 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-(1,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19572784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).