1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride

C13H17ClN4O2 — CID 119417177

IUPAC1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccco2)[nH]n1)N1CCCNCC1
InChIInChI=1S/C13H16N4O2.ClH/c18-13(17-6-2-4-14-5-7-17)11-9-10(15-16-11)12-3-1-8-19-12;/h1,3,8-9,14H,2,4-7H2,(H,15,16);1H
InChIKeyIWXFVUWWOYNUBW-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.53
Rot. Bonds2

About 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride

1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride (PubChem CID 119417177) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
PubChem CID119417177
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccco2)[nH]n1)N1CCCNCC1
InChIInChI=1S/C13H16N4O2.ClH/c18-13(17-6-2-4-14-5-7-17)11-9-10(15-16-11)12-3-1-8-19-12;/h1,3,8-9,14H,2,4-7H2,(H,15,16);1H
InChIKeyIWXFVUWWOYNUBW-UHFFFAOYSA-N
XLogP1.53
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(furan-2-yl)-1H-pyrazol-3-yl]-morpholin-4-ylmethanone
CID 35554692
[5-(furan-2-yl)-1H-pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995824
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 86985248
(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 86962168
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759149
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 35555894
(2-fluorophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 20910914
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824241
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 43056712
1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride
CID 119414159
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120824242
3-azabicyclo[4.1.0]heptan-3-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 166245024

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride (CID 119417177) is 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride is Cl.O=C(c1cc(-c2ccco2)[nH]n1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is IWXFVUWWOYNUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.ClH/c18-13(17-6-2-4-14-5-7-17)11-9-10(15-16-11)12-3-1-8-19-12;/h1,3,8-9,14H,2,4-7H2,(H,15,16);1H.
What are the key properties of 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 296.76 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119417177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).