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

C22H25ClF3N5O3 — CID 90456215

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1CNCC(C)N1C(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H25ClF3N5O3/c1-13-9-27-10-14(2)31(13)20(32)19-8-18-11-29(3-4-30(18)28-19)21(33)34-12-15-5-16(22(24,25)26)7-17(23)6-15/h5-8,13-14,27H,3-4,9-12H2,1-2H3
InChIKeyLPYNFRQHAYIDPJ-UHFFFAOYSA-N
MW499.92 g/mol
LogP3.53
Rot. Bonds3

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90456215) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90456215
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1CNCC(C)N1C(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H25ClF3N5O3/c1-13-9-27-10-14(2)31(13)20(32)19-8-18-11-29(3-4-30(18)28-19)21(33)34-12-15-5-16(22(24,25)26)7-17(23)6-15/h5-8,13-14,27H,3-4,9-12H2,1-2H3
InChIKeyLPYNFRQHAYIDPJ-UHFFFAOYSA-N
XLogP3.53
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chlorobenzyl (S)-(4-(1-(4-fluoro-1,3-dimethyl-1H-pyrazole-5-carboxamido)eth-yl)phenyl)carbamate
CID 171824042
4-chlorobenzyl (4-((3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 171824343
4-chlorobenzyl (4-((4-fluoro-N,1,3-trimethyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 171824606
4-chlorobenzyl (S)-(4-(1-(3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxamido)eth-yl)phenyl)carbamate
CID 171824711
4-chlorobenzyl (4-((4-fluoro-1,3-dimethyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 172115229
5-[(3-chlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077258
5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 93006134
(3,5-Dichlorophenyl)methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345795
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345885
(3,5-Dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345929
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-hydroxyethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 90460497
3-Chloro-5-(trifluoromethyl)benzyl 2-(2-chloroacetyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460521

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90456215) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1CNCC(C)N1C(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is LPYNFRQHAYIDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3/c1-13-9-27-10-14(2)31(13)20(32)19-8-18-11-29(3-4-30(18)28-19)21(33)34-12-15-5-16(22(24,25)26)7-17(23)6-15/h5-8,13-14,27H,3-4,9-12H2,1-2H3.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 499.92 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90456215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).