6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

C19H23N5 — CID 155492074

IUPAC6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESc1ccc(-c2n[nH]c3c2CCN(CCCn2ccnc2)CC3)cc1
InChIInChI=1S/C19H23N5/c1-2-5-16(6-3-1)19-17-7-12-23(13-8-18(17)21-22-19)10-4-11-24-14-9-20-15-24/h1-3,5-6,9,14-15H,4,7-8,10-13H2,(H,21,22)
InChIKeyGVLWJCRHWKZXHM-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.76
Rot. Bonds5

About 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (PubChem CID 155492074) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
PubChem CID155492074
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESc1ccc(-c2n[nH]c3c2CCN(CCCn2ccnc2)CC3)cc1
InChIInChI=1S/C19H23N5/c1-2-5-16(6-3-1)19-17-7-12-23(13-8-18(17)21-22-19)10-4-11-24-14-9-20-15-24/h1-3,5-6,9,14-15H,4,7-8,10-13H2,(H,21,22)
InChIKeyGVLWJCRHWKZXHM-UHFFFAOYSA-N
XLogP2.76
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1H-imidazol-5-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 155505818
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718
1-(3-imidazol-1-ylpropyl)-4-propylpiperazine
CID 174856512
6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154569743
5-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855142
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine
CID 55149857
3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole
CID 154571853
3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42194500
5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 29029582
1-[3-(5-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 155882574
[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol
CID 154570671

Frequently Asked Questions

What is the IUPAC name of 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The IUPAC name of 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (CID 155492074) is 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is c1ccc(-c2n[nH]c3c2CCN(CCCn2ccnc2)CC3)cc1.
What is the InChIKey of 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The InChIKey is GVLWJCRHWKZXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-2-5-16(6-3-1)19-17-7-12-23(13-8-18(17)21-22-19)10-4-11-24-14-9-20-15-24/h1-3,5-6,9,14-15H,4,7-8,10-13H2,(H,21,22).
What are the key properties of 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine has a molecular weight of 321.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 155492074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).