ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate

C22H25FN2O4 — CID 176914505

IUPACethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(-c3cnn(C4CCCCO4)c3)cc2F)OC1
InChIInChI=1S/C22H25FN2O4/c1-2-27-22(26)16-7-9-20(29-14-16)18-8-6-15(11-19(18)23)17-12-24-25(13-17)21-5-3-4-10-28-21/h6-8,11-13,20-21H,2-5,9-10,14H2,1H3
InChIKeySYDJDOZNSRHXIB-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.34
Rot. Bonds5

About ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate

ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 176914505) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID176914505
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nameethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(-c3cnn(C4CCCCO4)c3)cc2F)OC1
InChIInChI=1S/C22H25FN2O4/c1-2-27-22(26)16-7-9-20(29-14-16)18-8-6-15(11-19(18)23)17-12-24-25(13-17)21-5-3-4-10-28-21/h6-8,11-13,20-21H,2-5,9-10,14H2,1H3
InChIKeySYDJDOZNSRHXIB-UHFFFAOYSA-N
XLogP4.34
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate with MolForge

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Related Compounds

2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480
ethyl 6,7-dichloro-3-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]-1H-indole-2-carboxylate
CID 170426796
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate
CID 170427081
ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate
CID 169480906
ethyl 2-(6-chloro-3-pyridinyl)-3,6-dihydro-2H-pyran-5-carboxylate
CID 142612586
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
5-[1-(oxan-2-yl)pyrazol-4-yl]pyridin-2-amine
CID 171770243
5-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156699124
[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl carbamate
CID 175453155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate (CID 176914505) is ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=CCC(c2ccc(-c3cnn(C4CCCCO4)c3)cc2F)OC1.
What is the InChIKey of ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is SYDJDOZNSRHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-2-27-22(26)16-7-9-20(29-14-16)18-8-6-15(11-19(18)23)17-12-24-25(13-17)21-5-3-4-10-28-21/h6-8,11-13,20-21H,2-5,9-10,14H2,1H3.
What are the key properties of ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate?
ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 176914505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).