1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C19H22N2O5 — CID 167772638

IUPAC1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCc2n[nH]c3c2COCC3)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-3-4-13-5-6-17(18(9-13)23-2)25-12-19(22)26-11-16-14-10-24-8-7-15(14)20-21-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,21)/b4-3+
InChIKeyTXPLDDLJCPNNQY-ONEGZZNKSA-N
MW358.39 g/mol
LogP2.65
Rot. Bonds7

About 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 167772638) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID167772638
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCc2n[nH]c3c2COCC3)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-3-4-13-5-6-17(18(9-13)23-2)25-12-19(22)26-11-16-14-10-24-8-7-15(14)20-21-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,21)/b4-3+
InChIKeyTXPLDDLJCPNNQY-ONEGZZNKSA-N
XLogP2.65
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 39603297
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 31056787
(3-fluoro-4-methoxyphenyl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907826
(2-cyanophenyl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7571220
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 18276139
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8879951
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8879877
(2-benzamido-2-oxoethyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527714
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527680
1-(2-methoxy-4-prop-1-enylphenoxy)-3-methylbutan-2-one
CID 79395591
N-cyclopropyl-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7973430
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907755

Frequently Asked Questions

What is the IUPAC name of 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 167772638) is 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCc2n[nH]c3c2COCC3)c(OC)c1.
What is the InChIKey of 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is TXPLDDLJCPNNQY-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-3-4-13-5-6-17(18(9-13)23-2)25-12-19(22)26-11-16-14-10-24-8-7-15(14)20-21-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,21)/b4-3+.
What are the key properties of 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 358.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylmethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 167772638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).