1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

C19H18F3N5OS — CID 78874844

IUPAC1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(C(F)(F)F)cs1)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)16-11-29-18(25-16)26-17(28)24-14-7-4-8-15-13(14)9-23-27(15)10-12-5-2-1-3-6-12/h1-3,5-6,9,11,14H,4,7-8,10H2,(H2,24,25,26,28)
InChIKeyYMQOBOJRAFFVMM-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.61
Rot. Bonds4

About 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 78874844) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID78874844
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(C(F)(F)F)cs1)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)16-11-29-18(25-16)26-17(28)24-14-7-4-8-15-13(14)9-23-27(15)10-12-5-2-1-3-6-12/h1-3,5-6,9,11,14H,4,7-8,10H2,(H2,24,25,26,28)
InChIKeyYMQOBOJRAFFVMM-UHFFFAOYSA-N
XLogP4.61
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 78874844) is 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is O=C(Nc1nc(C(F)(F)F)cs1)NC1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is YMQOBOJRAFFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c20-19(21,22)16-11-29-18(25-16)26-17(28)24-14-7-4-8-15-13(14)9-23-27(15)10-12-5-2-1-3-6-12/h1-3,5-6,9,11,14H,4,7-8,10H2,(H2,24,25,26,28).
What are the key properties of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 421.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 78874844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).