ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate

C18H27N5O4 — CID 95125537

IUPACethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)N1CCCn2nc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C18H27N5O4/c1-3-27-17(25)13(2)19-18(26)22-9-6-10-23-14(12-22)11-15(20-23)16(24)21-7-4-5-8-21/h11,13H,3-10,12H2,1-2H3,(H,19,26)/t13-/m1/s1
InChIKeyPEACJRALYAWLPT-CYBMUJFWSA-N
MW377.45 g/mol
LogP0.99
Rot. Bonds4

About ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate

ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate (PubChem CID 95125537) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate
PubChem CID95125537
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Nameethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)N1CCCn2nc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C18H27N5O4/c1-3-27-17(25)13(2)19-18(26)22-9-6-10-23-14(12-22)11-15(20-23)16(24)21-7-4-5-8-21/h11,13H,3-10,12H2,1-2H3,(H,19,26)/t13-/m1/s1
InChIKeyPEACJRALYAWLPT-CYBMUJFWSA-N
XLogP0.99
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butoxy-1-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50955686
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
[5-(4-aminopyridine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50951583
[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50962354
1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50985271
2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186356
[5-[(2R)-1-(2-ethylimidazol-1-yl)propan-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 95131101
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
methyl 5-(4-sulfamoylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50972403
N-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 53014497
ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate
CID 53010851
3-[5-(5-methylpyrazine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-propan-2-ylpropanamide
CID 72856640

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate (CID 95125537) is ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)N1CCCn2nc(C(=O)N3CCCC3)cc2C1.
What is the InChIKey of ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate?
The InChIKey is PEACJRALYAWLPT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-3-27-17(25)13(2)19-18(26)22-9-6-10-23-14(12-22)11-15(20-23)16(24)21-7-4-5-8-21/h11,13H,3-10,12H2,1-2H3,(H,19,26)/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate?
ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate has a molecular weight of 377.45 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 95125537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).