(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C16H23N5O — CID 97463430

IUPAC(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESC=CCOC[C@H]1CN(Cc2nccn2C)Cc2ccnn2C1
InChIInChI=1S/C16H23N5O/c1-3-8-22-13-14-9-20(12-16-17-6-7-19(16)2)11-15-4-5-18-21(15)10-14/h3-7,14H,1,8-13H2,2H3/t14-/m0/s1
InChIKeyFSWHLKQQTSBMHR-AWEZNQCLSA-N
MW301.39 g/mol
LogP1.45
Rot. Bonds6

About (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 97463430) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID97463430
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESC=CCOC[C@H]1CN(Cc2nccn2C)Cc2ccnn2C1
InChIInChI=1S/C16H23N5O/c1-3-8-22-13-14-9-20(12-16-17-6-7-19(16)2)11-15-4-5-18-21(15)10-14/h3-7,14H,1,8-13H2,2H3/t14-/m0/s1
InChIKeyFSWHLKQQTSBMHR-AWEZNQCLSA-N
XLogP1.45
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-(ethoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463343
(7S)-5-[(5-methylthiophen-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381879
3-[[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzonitrile
CID 97463437
(7R)-7-(ethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381865
2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole
CID 97463509
7-(ethoxymethyl)-5-[(5-methylfuran-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131644437
(6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462278
[(7R)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97463454
(7R)-7-(methoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463309
1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463317
5-[(1-methylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131640134

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 97463430) is (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is C=CCOC[C@H]1CN(Cc2nccn2C)Cc2ccnn2C1.
What is the InChIKey of (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is FSWHLKQQTSBMHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-8-22-13-14-9-20(12-16-17-6-7-19(16)2)11-15-4-5-18-21(15)10-14/h3-7,14H,1,8-13H2,2H3/t14-/m0/s1.
What are the key properties of (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 301.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97463430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).