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

C19H21ClN4O2 — CID 119414159

IUPAC1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H20N4O2.ClH/c24-19(22-11-5-9-20-10-12-22)17-14-16(18-8-4-13-25-18)21-23(17)15-6-2-1-3-7-15;/h1-4,6-8,13-14,20H,5,9-12H2;1H
InChIKeyWBYITARTDKDKKG-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.99
Rot. Bonds3

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

1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride (PubChem CID 119414159) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride
PubChem CID119414159
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H20N4O2.ClH/c24-19(22-11-5-9-20-10-12-22)17-14-16(18-8-4-13-25-18)21-23(17)15-6-2-1-3-7-15;/h1-4,6-8,13-14,20H,5,9-12H2;1H
InChIKeyWBYITARTDKDKKG-UHFFFAOYSA-N
XLogP2.99
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride (CID 119414159) is 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride is Cl.O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride?
The InChIKey is WBYITARTDKDKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.ClH/c24-19(22-11-5-9-20-10-12-22)17-14-16(18-8-4-13-25-18)21-23(17)15-6-2-1-3-7-15;/h1-4,6-8,13-14,20H,5,9-12H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride has a molecular weight of 372.86 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 119414159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).