1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C16H13F3N4O — CID 11416356

IUPAC1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C16H13F3N4O/c17-16(18,19)11-6-4-10(5-7-11)8-20-15(24)22-13-2-1-3-14-12(13)9-21-23-14/h1-7,9H,8H2,(H,21,23)(H2,20,22,24)
InChIKeyMMDHAGYNJNCDAF-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.90
Rot. Bonds3

About 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 11416356) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID11416356
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C16H13F3N4O/c17-16(18,19)11-6-4-10(5-7-11)8-20-15(24)22-13-2-1-3-14-12(13)9-21-23-14/h1-7,9H,8H2,(H,21,23)(H2,20,22,24)
InChIKeyMMDHAGYNJNCDAF-UHFFFAOYSA-N
XLogP3.90
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 11416356) is 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is MMDHAGYNJNCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c17-16(18,19)11-6-4-10(5-7-11)8-20-15(24)22-13-2-1-3-14-12(13)9-21-23-14/h1-7,9H,8H2,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 334.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 11416356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).