4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile

C28H31N7O — CID 160815385

IUPAC4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-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)c1C(C)(C)O
InChIInChI=1S/C28H31N7O/c1-17-24(34(15-21-6-7-21)33-27(17)22-10-8-20(14-29)9-11-22)12-23-13-25(31-16-30-23)35-19(3)26(18(2)32-35)28(4,5)36/h8-11,13,16,21,36H,6-7,12,15H2,1-5H3
InChIKeySEVIRDPXMZGJJS-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.55
Rot. Bonds7

About 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile

4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile (PubChem CID 160815385) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
PubChem CID160815385
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-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)c1C(C)(C)O
InChIInChI=1S/C28H31N7O/c1-17-24(34(15-21-6-7-21)33-27(17)22-10-8-20(14-29)9-11-22)12-23-13-25(31-16-30-23)35-19(3)26(18(2)32-35)28(4,5)36/h8-11,13,16,21,36H,6-7,12,15H2,1-5H3
InChIKeySEVIRDPXMZGJJS-UHFFFAOYSA-N
XLogP4.55
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile (CID 160815385) is 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-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)c1C(C)(C)O.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The InChIKey is SEVIRDPXMZGJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-17-24(34(15-21-6-7-21)33-27(17)22-10-8-20(14-29)9-11-22)12-23-13-25(31-16-30-23)35-19(3)26(18(2)32-35)28(4,5)36/h8-11,13,16,21,36H,6-7,12,15H2,1-5H3.
What are the key properties of 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile has a molecular weight of 481.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 160815385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).