1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C15H21F3N6OS — CID 19447629

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2cnn(COCC(F)(F)F)c2)n1
InChIInChI=1S/C15H21F3N6OS/c1-11-6-12(2)24(22-11)5-3-4-19-14(26)21-13-7-20-23(8-13)10-25-9-15(16,17)18/h6-8H,3-5,9-10H2,1-2H3,(H2,19,21,26)
InChIKeyBWVWXLDRQQFLGQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.61
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19447629) has the molecular formula C15H21F3N6OS and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19447629
Molecular FormulaC15H21F3N6OS
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2cnn(COCC(F)(F)F)c2)n1
InChIInChI=1S/C15H21F3N6OS/c1-11-6-12(2)24(22-11)5-3-4-19-14(26)21-13-7-20-23(8-13)10-25-9-15(16,17)18/h6-8H,3-5,9-10H2,1-2H3,(H2,19,21,26)
InChIKeyBWVWXLDRQQFLGQ-UHFFFAOYSA-N
XLogP2.61
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19447629) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is Cc1cc(C)n(CCCNC(=S)Nc2cnn(COCC(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is BWVWXLDRQQFLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6OS/c1-11-6-12(2)24(22-11)5-3-4-19-14(26)21-13-7-20-23(8-13)10-25-9-15(16,17)18/h6-8H,3-5,9-10H2,1-2H3,(H2,19,21,26).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 390.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19447629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).