[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H18F6N4O4 — CID 90460497

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(NCCO)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H18F6N4O4/c20-18(21,22)12-5-11(6-13(7-12)19(23,24)25)10-33-17(32)28-2-3-29-14(9-28)8-15(27-29)16(31)26-1-4-30/h5-8,30H,1-4,9-10H2,(H,26,31)
InChIKeyLLDQUQKZZOPHAT-UHFFFAOYSA-N
MW480.37 g/mol
LogP2.80
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90460497) has the molecular formula C19H18F6N4O4 and a molecular weight of 480.37 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90460497
Molecular FormulaC19H18F6N4O4
Molecular Weight480.37 g/mol
Exact Mass480.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(NCCO)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H18F6N4O4/c20-18(21,22)12-5-11(6-13(7-12)19(23,24)25)10-33-17(32)28-2-3-29-14(9-28)8-15(27-29)16(31)26-1-4-30/h5-8,30H,1-4,9-10H2,(H,26,31)
InChIKeyLLDQUQKZZOPHAT-UHFFFAOYSA-N
XLogP2.80
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260969
Ethyl 5-(3,5-dimethylphenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260961
(2S)-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 44285441
Ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260979
5-{3-[(4-Fluorobenzoyl)amino]propanoyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 50953128
Ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260944
Ethyl 6-methyl-6-[(3-methylbutyl)carbamoyl]-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260980
Methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279184
Ethyl 5-(3,5-dimethylphenyl)-6-[(3-methoxypropyl)carbamoyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279299
Ethyl 5-(2,4-dimethylphenyl)-6-[(2-methoxyethyl)carbamoyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279309
Ethyl 5-(3,5-dimethylphenyl)-6-[(2-methoxyethyl)carbamoyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279311
Ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279349

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90460497) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(NCCO)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is LLDQUQKZZOPHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O4/c20-18(21,22)12-5-11(6-13(7-12)19(23,24)25)10-33-17(32)28-2-3-29-14(9-28)8-15(27-29)16(31)26-1-4-30/h5-8,30H,1-4,9-10H2,(H,26,31).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90460497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).