1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

C24H25F3N6O — CID 162655621

IUPAC1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C24H25F3N6O/c1-23(2,3)21-12-17(33(31-21)16-8-5-7-15(11-16)24(25,26)27)13-28-22(34)30-19-9-6-10-20-18(19)14-29-32(20)4/h5-12,14H,13H2,1-4H3,(H2,28,30,34)
InChIKeyGVNCYKLXPFHJNO-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.40
Rot. Bonds4

About 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162655621) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162655621
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C24H25F3N6O/c1-23(2,3)21-12-17(33(31-21)16-8-5-7-15(11-16)24(25,26)27)13-28-22(34)30-19-9-6-10-20-18(19)14-29-32(20)4/h5-12,14H,13H2,1-4H3,(H2,28,30,34)
InChIKeyGVNCYKLXPFHJNO-UHFFFAOYSA-N
XLogP5.40
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162655621) is 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(C(F)(F)F)c3)cccc21.
What is the InChIKey of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is GVNCYKLXPFHJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-23(2,3)21-12-17(33(31-21)16-8-5-7-15(11-16)24(25,26)27)13-28-22(34)30-19-9-6-10-20-18(19)14-29-32(20)4/h5-12,14H,13H2,1-4H3,(H2,28,30,34).
What are the key properties of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 470.50 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162655621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).