ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate

C19H21F3N4O3 — CID 53186347

IUPACethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H21F3N4O3/c1-2-29-17(27)11-23-18(28)25-8-3-9-26-15(12-25)10-16(24-26)13-4-6-14(7-5-13)19(20,21)22/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,23,28)
InChIKeySDBOQWAEZZHPLD-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.05
Rot. Bonds4

About ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate

ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate (PubChem CID 53186347) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate
PubChem CID53186347
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Nameethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H21F3N4O3/c1-2-29-17(27)11-23-18(28)25-8-3-9-26-15(12-25)10-16(24-26)13-4-6-14(7-5-13)19(20,21)22/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,23,28)
InChIKeySDBOQWAEZZHPLD-UHFFFAOYSA-N
XLogP3.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
CID 164628567
5-(ethoxyacetyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186282
5-(3-methoxypropanoyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186284
(E)-N-[2-[(1,5-dimethylpyrazol-3-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734275
2-Methoxy-1-[2-(4-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53014800
Ethyl 2-{[2-(4-ethylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carbonyl]amino}acetate
CID 53186352
2-(4-Ethylphenyl)-N-(2-methoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carboxamide
CID 53186353
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186348
N-(tetrahydrofuran-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 53186349
N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186351
Ethyl 2-{[2-(3,4-dimethylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carbonyl]amino}acetate
CID 53186358
N'-({5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea
CID 70788935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate (CID 53186347) is ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate?
The InChIKey is SDBOQWAEZZHPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-2-29-17(27)11-23-18(28)25-8-3-9-26-15(12-25)10-16(24-26)13-4-6-14(7-5-13)19(20,21)22/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,23,28).
What are the key properties of ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate?
ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate has a molecular weight of 410.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]acetate is sourced from PubChem (CID 53186347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).