4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile

C25H24FN7 — CID 161351126

IUPAC4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1nn(-c2cc(Cc3c(C)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)c(C)c1F
InChIInChI=1S/C25H24FN7/c1-15-22(10-21-11-23(29-14-28-21)33-17(3)24(26)16(2)30-33)32(13-19-4-5-19)31-25(15)20-8-6-18(12-27)7-9-20/h6-9,11,14,19H,4-5,10,13H2,1-3H3
InChIKeyVNYAOGLAUFOGII-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.46
Rot. Bonds6

About 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile

4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile (PubChem CID 161351126) has the molecular formula C25H24FN7 and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
PubChem CID161351126
Molecular FormulaC25H24FN7
Molecular Weight441.51 g/mol
Exact Mass441.21
IUPAC Name4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1nn(-c2cc(Cc3c(C)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)c(C)c1F
InChIInChI=1S/C25H24FN7/c1-15-22(10-21-11-23(29-14-28-21)33-17(3)24(26)16(2)30-33)32(13-19-4-5-19)31-25(15)20-8-6-18(12-27)7-9-20/h6-9,11,14,19H,4-5,10,13H2,1-3H3
InChIKeyVNYAOGLAUFOGII-UHFFFAOYSA-N
XLogP4.46
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile (CID 161351126) is 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile is Cc1nn(-c2cc(Cc3c(C)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)c(C)c1F.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The InChIKey is VNYAOGLAUFOGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7/c1-15-22(10-21-11-23(29-14-28-21)33-17(3)24(26)16(2)30-33)32(13-19-4-5-19)31-25(15)20-8-6-18(12-27)7-9-20/h6-9,11,14,19H,4-5,10,13H2,1-3H3.
What are the key properties of 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile has a molecular weight of 441.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 161351126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).