2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile

C21H26N8 — CID 167976953

IUPAC2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile
SMILESCn1cc(CCCn2nnnc2N2CCC(C(C#N)c3ccccc3)CC2)cn1
InChIInChI=1S/C21H26N8/c1-27-16-17(15-23-27)6-5-11-29-21(24-25-26-29)28-12-9-19(10-13-28)20(14-22)18-7-3-2-4-8-18/h2-4,7-8,15-16,19-20H,5-6,9-13H2,1H3
InChIKeyQPEJKQFAQDZODX-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.56
Rot. Bonds7

About 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile

2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 167976953) has the molecular formula C21H26N8 and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile
PubChem CID167976953
Molecular FormulaC21H26N8
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile
SMILESCn1cc(CCCn2nnnc2N2CCC(C(C#N)c3ccccc3)CC2)cn1
InChIInChI=1S/C21H26N8/c1-27-16-17(15-23-27)6-5-11-29-21(24-25-26-29)28-12-9-19(10-13-28)20(14-22)18-7-3-2-4-8-18/h2-4,7-8,15-16,19-20H,5-6,9-13H2,1H3
InChIKeyQPEJKQFAQDZODX-UHFFFAOYSA-N
XLogP2.56
TPSA88.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile
CID 80689488
5-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-1-phenyltetrazole
CID 133341877
(2S)-2-cyclohexyl-2-phenylacetonitrile
CID 6992167
2-[1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-phenylacetonitrile
CID 67761395
5-methyl-1-(1-methylpyrazol-4-yl)-4-phenylheptan-3-amine
CID 103030099
3-(1-methylpyrazol-4-yl)-2-phenylpropan-1-ol
CID 66057746
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 87009371
3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87009317
2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenol
CID 103721509
N-[(1-benzyltetrazol-5-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 33091887
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539
3-amino-N-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpropanamide
CID 119951131

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile (CID 167976953) is 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile is Cn1cc(CCCn2nnnc2N2CCC(C(C#N)c3ccccc3)CC2)cn1.
What is the InChIKey of 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile?
The InChIKey is QPEJKQFAQDZODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8/c1-27-16-17(15-23-27)6-5-11-29-21(24-25-26-29)28-12-9-19(10-13-28)20(14-22)18-7-3-2-4-8-18/h2-4,7-8,15-16,19-20H,5-6,9-13H2,1H3.
What are the key properties of 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile?
2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 390.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3-(1-methylpyrazol-4-yl)propyl]tetrazol-5-yl]piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 167976953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).