4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile

C21H24N8O — CID 151541111

IUPAC4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4C#N)cc3O)nn2)C1
InChIInChI=1S/C21H24N8O/c1-21(2,3)25-14-6-7-29(12-14)20-23-11-18(27-28-20)15-5-4-13(8-19(15)30)16-10-24-26-17(16)9-22/h4-5,8,10-11,14,25,30H,6-7,12H2,1-3H3,(H,24,26)
InChIKeyPYMNETVRMIRSHC-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.47
Rot. Bonds4

About 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile

4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile (PubChem CID 151541111) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile
PubChem CID151541111
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4C#N)cc3O)nn2)C1
InChIInChI=1S/C21H24N8O/c1-21(2,3)25-14-6-7-29(12-14)20-23-11-18(27-28-20)15-5-4-13(8-19(15)30)16-10-24-26-17(16)9-22/h4-5,8,10-11,14,25,30H,6-7,12H2,1-3H3,(H,24,26)
InChIKeyPYMNETVRMIRSHC-UHFFFAOYSA-N
XLogP2.47
TPSA126.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile (CID 151541111) is 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile is CC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4C#N)cc3O)nn2)C1.
What is the InChIKey of 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile?
The InChIKey is PYMNETVRMIRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-21(2,3)25-14-6-7-29(12-14)20-23-11-18(27-28-20)15-5-4-13(8-19(15)30)16-10-24-26-17(16)9-22/h4-5,8,10-11,14,25,30H,6-7,12H2,1-3H3,(H,24,26).
What are the key properties of 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile?
4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile has a molecular weight of 404.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 151541111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).