(7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

C19H30N6O2 — CID 164633680

IUPAC(7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
SMILESCCCn1nc(C)cc1CN(C)C(=O)[C@H]1CCc2nn(CC)c(=O)n2CC1
InChIInChI=1S/C19H30N6O2/c1-5-10-25-16(12-14(3)20-25)13-22(4)18(26)15-7-8-17-21-24(6-2)19(27)23(17)11-9-15/h12,15H,5-11,13H2,1-4H3/t15-/m0/s1
InChIKeyUKXYXIAETVSXHS-HNNXBMFYSA-N
MW374.49 g/mol
LogP1.59
Rot. Bonds6

About (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

(7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide (PubChem CID 164633680) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide.

Molecular Properties

Compound Name(7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
PubChem CID164633680
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name(7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
SMILESCCCn1nc(C)cc1CN(C)C(=O)[C@H]1CCc2nn(CC)c(=O)n2CC1
InChIInChI=1S/C19H30N6O2/c1-5-10-25-16(12-14(3)20-25)13-22(4)18(26)15-7-8-17-21-24(6-2)19(27)23(17)11-9-15/h12,15H,5-11,13H2,1-4H3/t15-/m0/s1
InChIKeyUKXYXIAETVSXHS-HNNXBMFYSA-N
XLogP1.59
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide with MolForge

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Related Compounds

2-(Cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922449
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
cyclohex-3-en-1-yl(4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-1,4-diazepan-1-yl)methanone hydrochloride
CID 71790603
7-{[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl](methyl)amino}-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 91910910
7-[2-(3,5-Dimethyl-1H-pyrazol-1-YL)acetyl]-2-methyl-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922398
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
7-[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 110197895
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]azepane-4-carboxamide
CID 72935590
N-methyl-2-[(7S)-2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide
CID 164637515
2-Methyl-7-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922397
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
Cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 71790604

Frequently Asked Questions

What is the IUPAC name of (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
The IUPAC name of (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide (CID 164633680) is (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide.
What is the SMILES notation for (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
The canonical SMILES for (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide is CCCn1nc(C)cc1CN(C)C(=O)[C@H]1CCc2nn(CC)c(=O)n2CC1.
What is the InChIKey of (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
The InChIKey is UKXYXIAETVSXHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-10-25-16(12-14(3)20-25)13-22(4)18(26)15-7-8-17-21-24(6-2)19(27)23(17)11-9-15/h12,15H,5-11,13H2,1-4H3/t15-/m0/s1.
What are the key properties of (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
(7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide is sourced from PubChem (CID 164633680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).