1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one

C16H16F2N4O — CID 137413486

IUPAC1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nn(C(F)F)c2cc(-c3cnn(C)c3)ccc12
InChIInChI=1S/C16H16F2N4O/c1-9(2)15(23)14-12-5-4-10(11-7-19-21(3)8-11)6-13(12)22(20-14)16(17)18/h4-9,16H,1-3H3
InChIKeyMWPMWGPXGIZYQP-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.67
Rot. Bonds4

About 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one

1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one (PubChem CID 137413486) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one
PubChem CID137413486
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nn(C(F)F)c2cc(-c3cnn(C)c3)ccc12
InChIInChI=1S/C16H16F2N4O/c1-9(2)15(23)14-12-5-4-10(11-7-19-21(3)8-11)6-13(12)22(20-14)16(17)18/h4-9,16H,1-3H3
InChIKeyMWPMWGPXGIZYQP-UHFFFAOYSA-N
XLogP3.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one (CID 137413486) is 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1nn(C(F)F)c2cc(-c3cnn(C)c3)ccc12.
What is the InChIKey of 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one?
The InChIKey is MWPMWGPXGIZYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c1-9(2)15(23)14-12-5-4-10(11-7-19-21(3)8-11)6-13(12)22(20-14)16(17)18/h4-9,16H,1-3H3.
What are the key properties of 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one?
1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one has a molecular weight of 318.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 137413486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).