1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile

C23H24N10O — CID 67950429

IUPAC1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile
SMILESCCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1
InChIInChI=1S/C23H24N10O/c1-2-17-12-25-23(26-13-17)31-9-7-20(8-10-31)33-22(11-24)18(14-28-33)15-34-21-5-3-19(4-6-21)32-16-27-29-30-32/h3-6,12-14,16,20H,2,7-10,15H2,1H3
InChIKeyBGLRWXCBFWYRFO-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.50
Rot. Bonds7

About 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile

1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile (PubChem CID 67950429) has the molecular formula C23H24N10O and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile
PubChem CID67950429
Molecular FormulaC23H24N10O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile
SMILESCCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1
InChIInChI=1S/C23H24N10O/c1-2-17-12-25-23(26-13-17)31-9-7-20(8-10-31)33-22(11-24)18(14-28-33)15-34-21-5-3-19(4-6-21)32-16-27-29-30-32/h3-6,12-14,16,20H,2,7-10,15H2,1H3
InChIKeyBGLRWXCBFWYRFO-UHFFFAOYSA-N
XLogP2.50
TPSA123.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(4-ethoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 875439
4-[(1E)-{2-[1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91582777
3-(5-methyl-4-(4-(3-(piperidin-1-yl)propoxy)phenyl)-4H-1,2,4-triazol-3-yl)pyridine
CID 71712245
1-(4-methoxyphenyl)-N,N-dipropyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 2941340
N-ethyl-1-(4-methoxyphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine
CID 4403984
7-(4-Ethoxyanilino)-6-methyl-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
CID 45485163
7-(4-Ethoxyanilino)-6-methyl-5-(2-pyrrolidin-2-ylethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
CID 45485219
(1-Methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67607375
4-[(4-Cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile
CID 67633261
3-(4-ethoxyphenyl)-N-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 71667612
3-Methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 137348598
N-cyclohexyl-1-(4-methoxyphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 866500

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile?
The IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile (CID 67950429) is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile.
What is the SMILES notation for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile?
The canonical SMILES for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile is CCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1.
What is the InChIKey of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile?
The InChIKey is BGLRWXCBFWYRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N10O/c1-2-17-12-25-23(26-13-17)31-9-7-20(8-10-31)33-22(11-24)18(14-28-33)15-34-21-5-3-19(4-6-21)32-16-27-29-30-32/h3-6,12-14,16,20H,2,7-10,15H2,1H3.
What are the key properties of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile?
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile has a molecular weight of 456.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile is sourced from PubChem (CID 67950429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).