(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

C17H21N7O — CID 53203469

IUPAC(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)n1
InChIInChI=1S/C17H21N7O/c1-2-23-11-7-14(20-23)16(25)21-8-5-9-22(13-12-21)17-19-18-15-6-3-4-10-24(15)17/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3
InChIKeyASWSYPUPSAPPOG-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.30
Rot. Bonds3

About (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 53203469) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID53203469
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)n1
InChIInChI=1S/C17H21N7O/c1-2-23-11-7-14(20-23)16(25)21-8-5-9-22(13-12-21)17-19-18-15-6-3-4-10-24(15)17/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3
InChIKeyASWSYPUPSAPPOG-UHFFFAOYSA-N
XLogP1.30
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1,5-dimethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 139598620
2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 138807835
3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 53203453
[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 138808781
(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 87054141
[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
CID 53203403
pyridin-3-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203405
(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749809
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 95750159
2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone
CID 53203462
3-phenyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]propan-1-one
CID 83278566
(4-phenylpiperazin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 35325179

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (CID 53203469) is (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is CCn1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ASWSYPUPSAPPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-2-23-11-7-14(20-23)16(25)21-8-5-9-22(13-12-21)17-19-18-15-6-3-4-10-24(15)17/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3.
What are the key properties of (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53203469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).