1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride

C15H21ClN4 — CID 120834226

IUPAC1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCl.c1ccc(-n2nccc2CN2CCCNCC2)cc1
InChIInChI=1S/C15H20N4.ClH/c1-2-5-14(6-3-1)19-15(7-9-17-19)13-18-11-4-8-16-10-12-18;/h1-3,5-7,9,16H,4,8,10-13H2;1H
InChIKeySKILWBLSHJKYOL-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.09
Rot. Bonds3

About 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride

1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride (PubChem CID 120834226) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride
PubChem CID120834226
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCl.c1ccc(-n2nccc2CN2CCCNCC2)cc1
InChIInChI=1S/C15H20N4.ClH/c1-2-5-14(6-3-1)19-15(7-9-17-19)13-18-11-4-8-16-10-12-18;/h1-3,5-7,9,16H,4,8,10-13H2;1H
InChIKeySKILWBLSHJKYOL-UHFFFAOYSA-N
XLogP2.09
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331630
[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836012
1-[1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967885
1-[[4-(5-methylpyrazol-1-yl)phenyl]methyl]piperazine
CID 117394628
N-methyl-1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 120834032
1-[(2-phenyltriazol-4-yl)methyl]piperazine;hydrochloride
CID 119904272
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
(1S)-2-phenyl-1-[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 95875963
3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119906219
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
CID 139155101
1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane
CID 56772203

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride (CID 120834226) is 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride is Cl.c1ccc(-n2nccc2CN2CCCNCC2)cc1.
What is the InChIKey of 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride?
The InChIKey is SKILWBLSHJKYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4.ClH/c1-2-5-14(6-3-1)19-15(7-9-17-19)13-18-11-4-8-16-10-12-18;/h1-3,5-7,9,16H,4,8,10-13H2;1H.
What are the key properties of 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride?
1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride has a molecular weight of 292.81 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120834226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).