2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide

C19H31N7O2 — CID 91910900

IUPAC2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCCN(Cc1c(C)nn(CC)c1C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C19H31N7O2/c1-5-23(11-16-13(3)21-25(6-2)14(16)4)18(27)12-26-19(28)24-10-9-15(20)7-8-17(24)22-26/h15H,5-12,20H2,1-4H3
InChIKeyNCUGFUKWGSIVPI-UHFFFAOYSA-N
MW389.50 g/mol
LogP0.59
Rot. Bonds6

About 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide

2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 91910900) has the molecular formula C19H31N7O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
PubChem CID91910900
Molecular FormulaC19H31N7O2
Molecular Weight389.50 g/mol
Exact Mass389.25
IUPAC Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCCN(Cc1c(C)nn(CC)c1C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C19H31N7O2/c1-5-23(11-16-13(3)21-25(6-2)14(16)4)18(27)12-26-19(28)24-10-9-15(20)7-8-17(24)22-26/h15H,5-12,20H2,1-4H3
InChIKeyNCUGFUKWGSIVPI-UHFFFAOYSA-N
XLogP0.59
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 91910808
2-[7-amino-3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl]-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]acetamide
CID 91910897
2-[7-amino-3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl]-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
CID 91910896
2-{7-Amino-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-2-YL}-N-[(1,3-dimethyl-1H-pyrazol-4-YL)methyl]-N-methylacetamide
CID 91910903
N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide
CID 91922728
1-(2-Oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
CID 86782118
N-methyl-2-[[N'-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 109538862
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 132305047
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[2-(3-methylbutyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
CID 177877648
4-ethyl-5-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56704583
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-ethyl-5-oxo-3-(3-piperidinyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide hydrochloride
CID 56712188
4-ethyl-5-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56720619

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide (CID 91910900) is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide is CCN(Cc1c(C)nn(CC)c1C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2.
What is the InChIKey of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is NCUGFUKWGSIVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O2/c1-5-23(11-16-13(3)21-25(6-2)14(16)4)18(27)12-26-19(28)24-10-9-15(20)7-8-17(24)22-26/h15H,5-12,20H2,1-4H3.
What are the key properties of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 389.50 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 91910900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).