ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate

C23H29N3O5 — CID 68674843

IUPACethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2c1COc1cc(N3CC[C@H](OC)C3)ccc1-2
InChIInChI=1S/C23H29N3O5/c1-3-29-23(27)21-18-14-31-19-12-15(25-10-9-16(13-25)28-2)7-8-17(19)22(18)26(24-21)20-6-4-5-11-30-20/h7-8,12,16,20H,3-6,9-11,13-14H2,1-2H3/t16-,20?/m0/s1
InChIKeyCZZUWVAXHBNDOH-DJZRFWRSSA-N
MW427.50 g/mol
LogP3.54
Rot. Bonds5

About ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate

ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 68674843) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID68674843
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2c1COc1cc(N3CC[C@H](OC)C3)ccc1-2
InChIInChI=1S/C23H29N3O5/c1-3-29-23(27)21-18-14-31-19-12-15(25-10-9-16(13-25)28-2)7-8-17(19)22(18)26(24-21)20-6-4-5-11-30-20/h7-8,12,16,20H,3-6,9-11,13-14H2,1-2H3/t16-,20?/m0/s1
InChIKeyCZZUWVAXHBNDOH-DJZRFWRSSA-N
XLogP3.54
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate (CID 68674843) is ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c2c1COc1cc(N3CC[C@H](OC)C3)ccc1-2.
What is the InChIKey of ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is CZZUWVAXHBNDOH-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-3-29-23(27)21-18-14-31-19-12-15(25-10-9-16(13-25)28-2)7-8-17(19)22(18)26(24-21)20-6-4-5-11-30-20/h7-8,12,16,20H,3-6,9-11,13-14H2,1-2H3/t16-,20?/m0/s1.
What are the key properties of ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 68674843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).