1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride

C14H19ClN4 — CID 154883656

IUPAC1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride
SMILESCl.c1ccc(-c2cc(N3CCCNCC3)n[nH]2)cc1
InChIInChI=1S/C14H18N4.ClH/c1-2-5-12(6-3-1)13-11-14(17-16-13)18-9-4-7-15-8-10-18;/h1-3,5-6,11,15H,4,7-10H2,(H,16,17);1H
InChIKeyLXXSBFXWWIKRJN-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.30
Rot. Bonds2

About 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride

1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride (PubChem CID 154883656) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride
PubChem CID154883656
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride
SMILESCl.c1ccc(-c2cc(N3CCCNCC3)n[nH]2)cc1
InChIInChI=1S/C14H18N4.ClH/c1-2-5-12(6-3-1)13-11-14(17-16-13)18-9-4-7-15-8-10-18;/h1-3,5-6,11,15H,4,7-10H2,(H,16,17);1H
InChIKeyLXXSBFXWWIKRJN-UHFFFAOYSA-N
XLogP2.30
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-phenyl-1H-pyrazol-3-yl)piperazine
CID 55146910
1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
CID 114697184
1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine;dihydrochloride
CID 155821881
1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
CID 114697148
1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-amine
CID 56771527
1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine
CID 56771406
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 91904652
3-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
CID 75527247
2-phenyl-6-piperazin-1-ylpyrazine;hydrochloride
CID 90674681
3-piperazin-1-yl-1H-pyrazol-5-amine
CID 123624176
1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane
CID 71564074
2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 82276271

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride (CID 154883656) is 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride is Cl.c1ccc(-c2cc(N3CCCNCC3)n[nH]2)cc1.
What is the InChIKey of 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride?
The InChIKey is LXXSBFXWWIKRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.ClH/c1-2-5-12(6-3-1)13-11-14(17-16-13)18-9-4-7-15-8-10-18;/h1-3,5-6,11,15H,4,7-10H2,(H,16,17);1H.
What are the key properties of 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride?
1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride has a molecular weight of 278.79 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride is sourced from PubChem (CID 154883656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).