1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H18F3N5O — CID 24989051

IUPAC1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C22H18F3N5O/c1-29(21(31)28-16-5-3-4-15(10-16)22(23,24)25)17-8-6-14(7-9-17)18-11-26-13-20-19(18)12-27-30(20)2/h3-13H,1-2H3,(H,28,31)
InChIKeyNTEVBSDQOGVJNS-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.32
Rot. Bonds3

About 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24989051) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24989051
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C22H18F3N5O/c1-29(21(31)28-16-5-3-4-15(10-16)22(23,24)25)17-8-6-14(7-9-17)18-11-26-13-20-19(18)12-27-30(20)2/h3-13H,1-2H3,(H,28,31)
InChIKeyNTEVBSDQOGVJNS-UHFFFAOYSA-N
XLogP5.32
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]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-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24989051) is 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(-c2cncc3c2cnn3C)cc1.
What is the InChIKey of 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NTEVBSDQOGVJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-29(21(31)28-16-5-3-4-15(10-16)22(23,24)25)17-8-6-14(7-9-17)18-11-26-13-20-19(18)12-27-30(20)2/h3-13H,1-2H3,(H,28,31).
What are the key properties of 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 425.41 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24989051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).