(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C20H20F3N3O7 — CID 154916060

IUPAC(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-n1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O5.C2HF3O2/c1-26-14-5-3-2-4-13(14)21-8-12(6-19-21)7-20-10-17(15(22)23)9-18(17,11-20)16(24)25;3-2(4,5)1(6)7/h2-6,8H,7,9-11H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t17-,18+;
InChIKeyQBTICWVIGWGEMS-GNXQHMNLSA-N
MW471.39 g/mol
LogP1.88
Rot. Bonds6

About (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916060) has the molecular formula C20H20F3N3O7 and a molecular weight of 471.39 g/mol. Its IUPAC name is (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916060
Molecular FormulaC20H20F3N3O7
Molecular Weight471.39 g/mol
Exact Mass471.13
IUPAC Name(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-n1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O5.C2HF3O2/c1-26-14-5-3-2-4-13(14)21-8-12(6-19-21)7-20-10-17(15(22)23)9-18(17,11-20)16(24)25;3-2(4,5)1(6)7/h2-6,8H,7,9-11H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t17-,18+;
InChIKeyQBTICWVIGWGEMS-GNXQHMNLSA-N
XLogP1.88
TPSA142.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135089957
(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916265
8-methoxy-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.2.1]octane
CID 156609533
8-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 74235732
(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97186663
4-[4-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]sulfonylmorpholine
CID 131935843
(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154918422
(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916228
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852323
(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916268
(2R)-N-[2-(2-methoxyphenyl)ethyl]-6-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42434992
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856634

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916060) is (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is COc1ccccc1-n1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QBTICWVIGWGEMS-GNXQHMNLSA-N. The full InChI is InChI=1S/C18H19N3O5.C2HF3O2/c1-26-14-5-3-2-4-13(14)21-8-12(6-19-21)7-20-10-17(15(22)23)9-18(17,11-20)16(24)25;3-2(4,5)1(6)7/h2-6,8H,7,9-11H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t17-,18+;.
What are the key properties of (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 471.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).