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

C19H27F3N6S — CID 19334354

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)n1
InChIInChI=1S/C19H27F3N6S/c1-13-11-14(2)27(25-13)9-3-7-23-18(29)24-8-4-10-28-16(15-5-6-15)12-17(26-28)19(20,21)22/h11-12,15H,3-10H2,1-2H3,(H2,23,24,29)
InChIKeyKPNAOFIFCBPFHM-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.54
Rot. Bonds9

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

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19334354) has the molecular formula C19H27F3N6S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19334354
Molecular FormulaC19H27F3N6S
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)n1
InChIInChI=1S/C19H27F3N6S/c1-13-11-14(2)27(25-13)9-3-7-23-18(29)24-8-4-10-28-16(15-5-6-15)12-17(26-28)19(20,21)22/h11-12,15H,3-10H2,1-2H3,(H2,23,24,29)
InChIKeyKPNAOFIFCBPFHM-UHFFFAOYSA-N
XLogP3.54
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.54
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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19334354) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)n1.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is KPNAOFIFCBPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6S/c1-13-11-14(2)27(25-13)9-3-7-23-18(29)24-8-4-10-28-16(15-5-6-15)12-17(26-28)19(20,21)22/h11-12,15H,3-10H2,1-2H3,(H2,23,24,29).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 428.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19334354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).