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

C21H25N3O5 — CID 68674813

IUPAC7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCO[C@H]1CCN(c2ccc3c(c2)OCc2c(C(=O)O)nn(C4CCCCO4)c2-3)C1
InChIInChI=1S/C21H25N3O5/c1-27-14-7-8-23(11-14)13-5-6-15-17(10-13)29-12-16-19(21(25)26)22-24(20(15)16)18-4-2-3-9-28-18/h5-6,10,14,18H,2-4,7-9,11-12H2,1H3,(H,25,26)/t14-,18?/m0/s1
InChIKeyNSXYEOFGMCXOOH-PIVQAISJSA-N
MW399.45 g/mol
LogP3.06
Rot. Bonds4

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

7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 68674813) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID68674813
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCO[C@H]1CCN(c2ccc3c(c2)OCc2c(C(=O)O)nn(C4CCCCO4)c2-3)C1
InChIInChI=1S/C21H25N3O5/c1-27-14-7-8-23(11-14)13-5-6-15-17(10-13)29-12-16-19(21(25)26)22-24(20(15)16)18-4-2-3-9-28-18/h5-6,10,14,18H,2-4,7-9,11-12H2,1H3,(H,25,26)/t14-,18?/m0/s1
InChIKeyNSXYEOFGMCXOOH-PIVQAISJSA-N
XLogP3.06
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid (CID 68674813) is 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid is CO[C@H]1CCN(c2ccc3c(c2)OCc2c(C(=O)O)nn(C4CCCCO4)c2-3)C1.
What is the InChIKey of 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is NSXYEOFGMCXOOH-PIVQAISJSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-14-7-8-23(11-14)13-5-6-15-17(10-13)29-12-16-19(21(25)26)22-24(20(15)16)18-4-2-3-9-28-18/h5-6,10,14,18H,2-4,7-9,11-12H2,1H3,(H,25,26)/t14-,18?/m0/s1.
What are the key properties of 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-methoxypyrrolidin-1-yl]-1-(oxan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 68674813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).