5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C21H32N6 — CID 56907964

IUPAC5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESC/C=C/CN1CCCn2nc(CN3CCCC(Cn4ccnc4)C3)cc2C1
InChIInChI=1S/C21H32N6/c1-2-3-8-24-10-5-11-27-21(17-24)13-20(23-27)16-25-9-4-6-19(14-25)15-26-12-7-22-18-26/h2-3,7,12-13,18-19H,4-6,8-11,14-17H2,1H3/b3-2+
InChIKeyWHVVAHVHIQNPBU-NSCUHMNNSA-N
MW368.53 g/mol
LogP2.77
Rot. Bonds6

About 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 56907964) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID56907964
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESC/C=C/CN1CCCn2nc(CN3CCCC(Cn4ccnc4)C3)cc2C1
InChIInChI=1S/C21H32N6/c1-2-3-8-24-10-5-11-27-21(17-24)13-20(23-27)16-25-9-4-6-19(14-25)15-26-12-7-22-18-26/h2-3,7,12-13,18-19H,4-6,8-11,14-17H2,1H3/b3-2+
InChIKeyWHVVAHVHIQNPBU-NSCUHMNNSA-N
XLogP2.77
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1-{[1-(4,6-dimethyl-2-pyrimidinyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine bis(trifluoroacetate)
CID 45205552
N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)ethanamine
CID 56893902
2-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 56908814
2-[(4,4-difluoro-1-piperidinyl)methyl]-5-[(4-methyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56918064
8-[(1-Methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane
CID 97396972
3-(Imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 97519203
N,N-dimethyl-1-[2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]methanamine
CID 110117141
6-(Pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118744388
2-{1-[2-(4-methyl-1-piperazinyl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 56910958
2-{1-[3-(1-pyrrolidinyl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70782088
2-{1-[(1-ethyl-2-pyrrolidinyl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 70785822
2-{1-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 56916712

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 56907964) is 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is C/C=C/CN1CCCn2nc(CN3CCCC(Cn4ccnc4)C3)cc2C1.
What is the InChIKey of 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is WHVVAHVHIQNPBU-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H32N6/c1-2-3-8-24-10-5-11-27-21(17-24)13-20(23-27)16-25-9-4-6-19(14-25)15-26-12-7-22-18-26/h2-3,7,12-13,18-19H,4-6,8-11,14-17H2,1H3/b3-2+.
What are the key properties of 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 368.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56907964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).