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

C22H18F3N5O — CID 24989798

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O/c1-13-3-6-16(9-19(13)22(23,24)25)29-21(31)28-15-7-4-14(5-8-15)17-10-26-12-20-18(17)11-27-30(20)2/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyYNZDNMLYNSYOQU-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.61
Rot. Bonds3

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

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 24989798) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID24989798
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O/c1-13-3-6-16(9-19(13)22(23,24)25)29-21(31)28-15-7-4-14(5-8-15)17-10-26-12-20-18(17)11-27-30(20)2/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyYNZDNMLYNSYOQU-UHFFFAOYSA-N
XLogP5.61
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 24989798) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YNZDNMLYNSYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-13-3-6-16(9-19(13)22(23,24)25)29-21(31)28-15-7-4-14(5-8-15)17-10-26-12-20-18(17)11-27-30(20)2/h3-12H,1-2H3,(H2,28,29,31).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 425.41 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24989798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).