ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate

C12H19N3O2 — CID 112547177

IUPACethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2n(n1)CCCNC2
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)5-4-10-8-11-9-13-6-3-7-15(11)14-10/h8,13H,2-7,9H2,1H3
InChIKeyATIPNGBMMPKXKB-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.87
Rot. Bonds4

About ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate

ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate (PubChem CID 112547177) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
PubChem CID112547177
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2n(n1)CCCNC2
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)5-4-10-8-11-9-13-6-3-7-15(11)14-10/h8,13H,2-7,9H2,1H3
InChIKeyATIPNGBMMPKXKB-UHFFFAOYSA-N
XLogP0.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 176890096
N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95874109
N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70778152
2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70760797
N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95876895
5-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 70724778
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70736278
5-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;hydrochloride
CID 154893340
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70769017
N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70770358
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70748714
(3R)-3-(3-fluorophenyl)-4-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]piperazin-2-one
CID 95861004

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate?
The IUPAC name of ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate (CID 112547177) is ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate is CCOC(=O)CCc1cc2n(n1)CCCNC2.
What is the InChIKey of ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate?
The InChIKey is ATIPNGBMMPKXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-17-12(16)5-4-10-8-11-9-13-6-3-7-15(11)14-10/h8,13H,2-7,9H2,1H3.
What are the key properties of ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate?
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate has a molecular weight of 237.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate is sourced from PubChem (CID 112547177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).