2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C16H24N6O — CID 91922469

IUPAC2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCCn1cc(CN2CCc3nn(CC4CC4)c(=O)n3CC2)cn1
InChIInChI=1S/C16H24N6O/c1-2-20-11-14(9-17-20)10-19-6-5-15-18-22(12-13-3-4-13)16(23)21(15)8-7-19/h9,11,13H,2-8,10,12H2,1H3
InChIKeyNUCIDVSBERDMMR-UHFFFAOYSA-N
MW316.41 g/mol
LogP0.73
Rot. Bonds5

About 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922469) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922469
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCCn1cc(CN2CCc3nn(CC4CC4)c(=O)n3CC2)cn1
InChIInChI=1S/C16H24N6O/c1-2-20-11-14(9-17-20)10-19-6-5-15-18-22(12-13-3-4-13)16(23)21(15)8-7-19/h9,11,13H,2-8,10,12H2,1H3
InChIKeyNUCIDVSBERDMMR-UHFFFAOYSA-N
XLogP0.73
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 110197892
2-(Cyclopropylmethyl)-7-[(1-ethyl-1H-pyrazol-4-YL)sulfonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910684
7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922434
2-[7-[3-(4-Methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
CID 91922552
2-(cyclopropylmethyl)-7-[[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 91922739
N-[2-(Cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-N-methyl-2-(4-methyl-1H-pyrazol-1-YL)acetamide
CID 91922764
2-Methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 110197894
(4-Methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone
CID 118526746
[4-(Cyclopropylmethyl)piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone
CID 130187607
2-Methyl-4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,2,4-triazol-3-one
CID 170311811
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 31852733
7-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922532

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922469) is 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is CCn1cc(CN2CCc3nn(CC4CC4)c(=O)n3CC2)cn1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is NUCIDVSBERDMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-2-20-11-14(9-17-20)10-19-6-5-15-18-22(12-13-3-4-13)16(23)21(15)8-7-19/h9,11,13H,2-8,10,12H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 316.41 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).