3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride

C18H22Cl2N6O — CID 154900753

IUPAC3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1cc2n(n1)CCCNC2)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C18H20N6O.2ClH/c25-18(14-4-1-3-13(9-14)17-20-6-7-21-17)22-11-15-10-16-12-19-5-2-8-24(16)23-15;;/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H,20,21)(H,22,25);2*1H
InChIKeyPOBJXRVNAYUGEJ-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.54
Rot. Bonds4

About 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride

3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride (PubChem CID 154900753) has the molecular formula C18H22Cl2N6O and a molecular weight of 409.32 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride
PubChem CID154900753
Molecular FormulaC18H22Cl2N6O
Molecular Weight409.32 g/mol
Exact Mass408.12
IUPAC Name3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1cc2n(n1)CCCNC2)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C18H20N6O.2ClH/c25-18(14-4-1-3-13(9-14)17-20-6-7-21-17)22-11-15-10-16-12-19-5-2-8-24(16)23-15;;/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H,20,21)(H,22,25);2*1H
InChIKeyPOBJXRVNAYUGEJ-UHFFFAOYSA-N
XLogP2.54
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)quinoxaline-6-carboxamide;hydrochloride
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CID 121498277
3-(1,3-dihydroisoindol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide
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N-[[4-(hydroxymethyl)phenyl]methyl]-3-(1H-imidazol-2-yl)benzamide
CID 77090081
2-(2-chlorophenoxy)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
CID 154895981
3-(1H-imidazol-2-yl)-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]benzamide
CID 77087997
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CID 70774462
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CID 70736280
1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)urea
CID 70726013
N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 70704686
5-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 74238439
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 154897116

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride?
The IUPAC name of 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride (CID 154900753) is 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride?
The canonical SMILES for 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride is Cl.Cl.O=C(NCc1cc2n(n1)CCCNC2)c1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride?
The InChIKey is POBJXRVNAYUGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.2ClH/c25-18(14-4-1-3-13(9-14)17-20-6-7-21-17)22-11-15-10-16-12-19-5-2-8-24(16)23-15;;/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H,20,21)(H,22,25);2*1H.
What are the key properties of 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride?
3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride has a molecular weight of 409.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride is sourced from PubChem (CID 154900753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).