1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea

C16H14F2N4O — CID 177381914

IUPAC1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea
SMILESCNC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C16H14F2N4O/c1-19-16(23)20-15-13-7-9(2-3-14(13)21-22-15)4-10-5-11(17)8-12(18)6-10/h2-3,5-8H,4H2,1H3,(H3,19,20,21,22,23)
InChIKeyVELZIBCSBGEGFC-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.18
Rot. Bonds3

About 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea

1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea (PubChem CID 177381914) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea
PubChem CID177381914
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea
SMILESCNC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C16H14F2N4O/c1-19-16(23)20-15-13-7-9(2-3-14(13)21-22-15)4-10-5-11(17)8-12(18)6-10/h2-3,5-8H,4H2,1H3,(H3,19,20,21,22,23)
InChIKeyVELZIBCSBGEGFC-UHFFFAOYSA-N
XLogP3.18
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea?
The IUPAC name of 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea (CID 177381914) is 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea.
What is the SMILES notation for 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea?
The canonical SMILES for 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea is CNC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12.
What is the InChIKey of 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea?
The InChIKey is VELZIBCSBGEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c1-19-16(23)20-15-13-7-9(2-3-14(13)21-22-15)4-10-5-11(17)8-12(18)6-10/h2-3,5-8H,4H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea?
1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea has a molecular weight of 316.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-methylurea is sourced from PubChem (CID 177381914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).