(3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

C20H24ClF3N4O4 — CID 155836220

IUPAC(3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N2Cc3ccnn3C(CCN(C)C)C2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23ClN4O2.C2HF3O2/c1-21(2)9-7-15-12-22(11-14-6-8-20-23(14)15)18(24)13-4-5-17(25-3)16(19)10-13;3-2(4,5)1(6)7/h4-6,8,10,15H,7,9,11-12H2,1-3H3;(H,6,7)
InChIKeyDVJDJPBNUVYPHC-UHFFFAOYSA-N
MW476.88 g/mol
LogP3.33
Rot. Bonds5

About (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

(3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155836220) has the molecular formula C20H24ClF3N4O4 and a molecular weight of 476.88 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155836220
Molecular FormulaC20H24ClF3N4O4
Molecular Weight476.88 g/mol
Exact Mass476.14
IUPAC Name(3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N2Cc3ccnn3C(CCN(C)C)C2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23ClN4O2.C2HF3O2/c1-21(2)9-7-15-12-22(11-14-6-8-20-23(14)15)18(24)13-4-5-17(25-3)16(19)10-13;3-2(4,5)1(6)7/h4-6,8,10,15H,7,9,11-12H2,1-3H3;(H,6,7)
InChIKeyDVJDJPBNUVYPHC-UHFFFAOYSA-N
XLogP3.33
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(2-pyridylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366710
US11891387, Example 113
CID 156863454
US11891387, Example 42
CID 156863621
US11891387, Example 51
CID 166034889
[3-Chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550712
2-(3-Chloro-4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118062580
N-[4-(3-chloro-4-methoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-(trifluoromethyl)benzamide
CID 134278998
3-chloro-4-(difluoromethoxy)-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)benzamide
CID 139532918
3-chloro-4-(difluoromethoxy)-N-(triazolo[1,5-a]pyridin-3-ylmethyl)benzamide
CID 139532937
3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 139532970
3-chloro-4-(difluoromethoxy)-N-[(4-methyltriazolo[1,5-a]pyridin-3-yl)methyl]benzamide
CID 139532980
3-chloro-4-(difluoromethoxy)-N-(pyrazolo[1,5-b]pyridazin-3-ylmethyl)benzamide
CID 139532997

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155836220) is (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)N2Cc3ccnn3C(CCN(C)C)C2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DVJDJPBNUVYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2.C2HF3O2/c1-21(2)9-7-15-12-22(11-14-6-8-20-23(14)15)18(24)13-4-5-17(25-3)16(19)10-13;3-2(4,5)1(6)7/h4-6,8,10,15H,7,9,11-12H2,1-3H3;(H,6,7).
What are the key properties of (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
(3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).