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

C14H18N4 — CID 142601325

IUPAC1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane
SMILESc1ccc(-c2[nH]ncc2N2CCCNCC2)cc1
InChIInChI=1S/C14H18N4/c1-2-5-12(6-3-1)14-13(11-16-17-14)18-9-4-7-15-8-10-18/h1-3,5-6,11,15H,4,7-10H2,(H,16,17)
InChIKeyPASQZXJWBXINCO-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.88
Rot. Bonds2

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

1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane (PubChem CID 142601325) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane
PubChem CID142601325
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane
SMILESc1ccc(-c2[nH]ncc2N2CCCNCC2)cc1
InChIInChI=1S/C14H18N4/c1-2-5-12(6-3-1)14-13(11-16-17-14)18-9-4-7-15-8-10-18/h1-3,5-6,11,15H,4,7-10H2,(H,16,17)
InChIKeyPASQZXJWBXINCO-UHFFFAOYSA-N
XLogP1.88
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane?
The IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane (CID 142601325) is 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane is c1ccc(-c2[nH]ncc2N2CCCNCC2)cc1.
What is the InChIKey of 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane?
The InChIKey is PASQZXJWBXINCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-2-5-12(6-3-1)14-13(11-16-17-14)18-9-4-7-15-8-10-18/h1-3,5-6,11,15H,4,7-10H2,(H,16,17).
What are the key properties of 1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane?
1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane has a molecular weight of 242.33 g/mol, XLogP of 1.88, 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-4-yl)-1,4-diazepane is sourced from PubChem (CID 142601325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).