3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C27H29N3O3 — CID 122511095

IUPAC3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCn4nc(C)cc4C3)c2)cc1
InChIInChI=1S/C27H29N3O3/c1-3-5-24(16-27(31)32)23-8-10-26(11-9-23)33-19-22-7-4-6-21(15-22)17-29-12-13-30-25(18-29)14-20(2)28-30/h4,6-11,14-15,24H,12-13,16-19H2,1-2H3,(H,31,32)
InChIKeyHCOUBYPLWQFVHI-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.37
Rot. Bonds8

About 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 122511095) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID122511095
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCn4nc(C)cc4C3)c2)cc1
InChIInChI=1S/C27H29N3O3/c1-3-5-24(16-27(31)32)23-8-10-26(11-9-23)33-19-22-7-4-6-21(15-22)17-29-12-13-30-25(18-29)14-20(2)28-30/h4,6-11,14-15,24H,12-13,16-19H2,1-2H3,(H,31,32)
InChIKeyHCOUBYPLWQFVHI-UHFFFAOYSA-N
XLogP4.37
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511122
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
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(3S)-3-[4-[[3-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511103
3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511148
3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511136
(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195987
3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195960
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 135170580

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 122511095) is 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCn4nc(C)cc4C3)c2)cc1.
What is the InChIKey of 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is HCOUBYPLWQFVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-5-24(16-27(31)32)23-8-10-26(11-9-23)33-19-22-7-4-6-21(15-22)17-29-12-13-30-25(18-29)14-20(2)28-30/h4,6-11,14-15,24H,12-13,16-19H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 122511095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).