1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

C16H18N8O — CID 131696622

IUPAC1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCCn2c(CNc3cccnc3)nnc2C1
InChIInChI=1S/C16H18N8O/c25-16(13-4-6-19-20-13)23-7-2-8-24-14(21-22-15(24)11-23)10-18-12-3-1-5-17-9-12/h1,3-6,9,18H,2,7-8,10-11H2,(H,19,20)
InChIKeyPZODJNKYAQPQKB-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.05
Rot. Bonds4

About 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (PubChem CID 131696622) has the molecular formula C16H18N8O and a molecular weight of 338.37 g/mol. Its IUPAC name is 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
PubChem CID131696622
Molecular FormulaC16H18N8O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCCn2c(CNc3cccnc3)nnc2C1
InChIInChI=1S/C16H18N8O/c25-16(13-4-6-19-20-13)23-7-2-8-24-14(21-22-15(24)11-23)10-18-12-3-1-5-17-9-12/h1,3-6,9,18H,2,7-8,10-11H2,(H,19,20)
InChIKeyPZODJNKYAQPQKB-UHFFFAOYSA-N
XLogP1.05
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131696690
(1-methyl-1,2,4-triazol-3-yl)-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131691086
(2-methyl-1,3-thiazol-4-yl)-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131696575
N-[[7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]pyridin-3-amine
CID 97405764
N-phenyl-5-(1H-pyrazole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131686422
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823385
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1H-pyrazol-5-yl)methanone
CID 164699065
[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1H-pyrazol-5-yl)methanone
CID 164695860
[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone
CID 46994987
3,4-dihydro-1H-isoquinolin-2-yl-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 109235348

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (CID 131696622) is 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is O=C(c1ccn[nH]1)N1CCCn2c(CNc3cccnc3)nnc2C1.
What is the InChIKey of 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The InChIKey is PZODJNKYAQPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O/c25-16(13-4-6-19-20-13)23-7-2-8-24-14(21-22-15(24)11-23)10-18-12-3-1-5-17-9-12/h1,3-6,9,18H,2,7-8,10-11H2,(H,19,20).
What are the key properties of 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone has a molecular weight of 338.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 131696622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).