4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile

C14H14FN3 — CID 121383010

IUPAC4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)c(-c2cnn(C)c2)cc1F
InChIInChI=1S/C14H14FN3/c1-9(2)12-4-10(6-16)13(5-14(12)15)11-7-17-18(3)8-11/h4-5,7-9H,1-3H3
InChIKeyUKSYJVVWJPCWKZ-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.22
Rot. Bonds2

About 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile

4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile (PubChem CID 121383010) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile
PubChem CID121383010
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)c(-c2cnn(C)c2)cc1F
InChIInChI=1S/C14H14FN3/c1-9(2)12-4-10(6-16)13(5-14(12)15)11-7-17-18(3)8-11/h4-5,7-9H,1-3H3
InChIKeyUKSYJVVWJPCWKZ-UHFFFAOYSA-N
XLogP3.22
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile?
The IUPAC name of 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile (CID 121383010) is 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile?
The canonical SMILES for 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile is CC(C)c1cc(C#N)c(-c2cnn(C)c2)cc1F.
What is the InChIKey of 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile?
The InChIKey is UKSYJVVWJPCWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-9(2)12-4-10(6-16)13(5-14(12)15)11-7-17-18(3)8-11/h4-5,7-9H,1-3H3.
What are the key properties of 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile?
4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile has a molecular weight of 243.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 121383010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).