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

C21H16F6N6O — CID 162644886

IUPAC1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C21H16F6N6O/c1-32-17-7-3-6-16(15(17)11-29-32)30-19(34)28-10-14-9-18(21(25,26)27)31-33(14)13-5-2-4-12(8-13)20(22,23)24/h2-9,11H,10H2,1H3,(H2,28,30,34)
InChIKeyRMVDPWQRQPTTDQ-UHFFFAOYSA-N
MW482.39 g/mol
LogP5.12
Rot. Bonds4

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

1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea (PubChem CID 162644886) has the molecular formula C21H16F6N6O and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
PubChem CID162644886
Molecular FormulaC21H16F6N6O
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C21H16F6N6O/c1-32-17-7-3-6-16(15(17)11-29-32)30-19(34)28-10-14-9-18(21(25,26)27)31-33(14)13-5-2-4-12(8-13)20(22,23)24/h2-9,11H,10H2,1H3,(H2,28,30,34)
InChIKeyRMVDPWQRQPTTDQ-UHFFFAOYSA-N
XLogP5.12
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea (CID 162644886) is 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea is Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(C(F)(F)F)c3)cccc21.
What is the InChIKey of 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The InChIKey is RMVDPWQRQPTTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6O/c1-32-17-7-3-6-16(15(17)11-29-32)30-19(34)28-10-14-9-18(21(25,26)27)31-33(14)13-5-2-4-12(8-13)20(22,23)24/h2-9,11H,10H2,1H3,(H2,28,30,34).
What are the key properties of 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea has a molecular weight of 482.39 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-4-yl)-3-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 162644886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).