1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone

C14H17N5O — CID 119414516

IUPAC1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone
SMILESO=C(c1cc(-n2cccn2)ccn1)N1CCCNCC1
InChIInChI=1S/C14H17N5O/c20-14(18-8-1-4-15-7-10-18)13-11-12(3-6-16-13)19-9-2-5-17-19/h2-3,5-6,9,11,15H,1,4,7-8,10H2
InChIKeyYNUBSVQBMRBCGR-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.70
Rot. Bonds2

About 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone

1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone (PubChem CID 119414516) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone
PubChem CID119414516
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone
SMILESO=C(c1cc(-n2cccn2)ccn1)N1CCCNCC1
InChIInChI=1S/C14H17N5O/c20-14(18-8-1-4-15-7-10-18)13-11-12(3-6-16-13)19-9-2-5-17-19/h2-3,5-6,9,11,15H,1,4,7-8,10H2
InChIKeyYNUBSVQBMRBCGR-UHFFFAOYSA-N
XLogP0.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.70
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-(4-pyrazol-1-yl-2-pyridinyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone (CID 119414516) is 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone is O=C(c1cc(-n2cccn2)ccn1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone?
The InChIKey is YNUBSVQBMRBCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c20-14(18-8-1-4-15-7-10-18)13-11-12(3-6-16-13)19-9-2-5-17-19/h2-3,5-6,9,11,15H,1,4,7-8,10H2.
What are the key properties of 1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone?
1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone has a molecular weight of 271.32 g/mol, XLogP of 0.70, 2 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-(4-pyrazol-1-yl-2-pyridinyl)methanone is sourced from PubChem (CID 119414516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).