3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile

C24H27N7O — CID 44526797

IUPAC3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3nccnc3C#N)CC2)n(Cc2ccccc2)n1
InChIInChI=1S/C24H27N7O/c1-24(2,3)21-15-20(31(28-21)17-18-7-5-4-6-8-18)23(32)30-13-11-29(12-14-30)22-19(16-25)26-9-10-27-22/h4-10,15H,11-14,17H2,1-3H3
InChIKeyDSVZIDXLKKIFLU-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.85
Rot. Bonds4

About 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 44526797) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID44526797
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3nccnc3C#N)CC2)n(Cc2ccccc2)n1
InChIInChI=1S/C24H27N7O/c1-24(2,3)21-15-20(31(28-21)17-18-7-5-4-6-8-18)23(32)30-13-11-29(12-14-30)22-19(16-25)26-9-10-27-22/h4-10,15H,11-14,17H2,1-3H3
InChIKeyDSVZIDXLKKIFLU-UHFFFAOYSA-N
XLogP2.85
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072813
N-[4-[(7R)-4-oxo-7-propan-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 157049302
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
Phenyl-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10499712
3-[4-[[(6-Pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzonitrile
CID 10525031
(3-Methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10644061
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-5-carboxamide
CID 46231351
2,5-dimethyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrazole-3-carboxamide
CID 67128132
4-(6-(4-(4-(Dimethylamino)piperidine-1-carbonyl)phenyl)imidazo[1,2-b]pyridazin-3-yl)benzonitrile
CID 71766208
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide
CID 72700268
US9908886, Example 54
CID 89826982
US9586948, Example 1
CID 117871929

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile (CID 44526797) is 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile is CC(C)(C)c1cc(C(=O)N2CCN(c3nccnc3C#N)CC2)n(Cc2ccccc2)n1.
What is the InChIKey of 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is DSVZIDXLKKIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-24(2,3)21-15-20(31(28-21)17-18-7-5-4-6-8-18)23(32)30-13-11-29(12-14-30)22-19(16-25)26-9-10-27-22/h4-10,15H,11-14,17H2,1-3H3.
What are the key properties of 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 429.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 44526797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).