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

C21H16F3N5O — CID 24988683

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C21H16F3N5O/c1-29-19-12-25-10-17(18(19)11-26-29)13-5-7-15(8-6-13)27-20(30)28-16-4-2-3-14(9-16)21(22,23)24/h2-12H,1H3,(H2,27,28,30)
InChIKeyRAIHCCAFJWCJKX-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.30
Rot. Bonds3

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

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24988683) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24988683
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C21H16F3N5O/c1-29-19-12-25-10-17(18(19)11-26-29)13-5-7-15(8-6-13)27-20(30)28-16-4-2-3-14(9-16)21(22,23)24/h2-12H,1H3,(H2,27,28,30)
InChIKeyRAIHCCAFJWCJKX-UHFFFAOYSA-N
XLogP5.30
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.30
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-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24988683) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RAIHCCAFJWCJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-29-19-12-25-10-17(18(19)11-26-29)13-5-7-15(8-6-13)27-20(30)28-16-4-2-3-14(9-16)21(22,23)24/h2-12H,1H3,(H2,27,28,30).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 411.39 g/mol, XLogP of 5.30, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24988683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).