3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid

C22H21N5O4 — CID 135388672

IUPAC3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CC3CC(Oc4cccc(-c5cncnc5)c4)CC3C2)n[nH]1
InChIInChI=1S/C22H21N5O4/c28-21(19-7-20(22(29)30)26-25-19)27-10-14-5-18(6-15(14)11-27)31-17-3-1-2-13(4-17)16-8-23-12-24-9-16/h1-4,7-9,12,14-15,18H,5-6,10-11H2,(H,25,26)(H,29,30)
InChIKeyASECDBIUNGZFQV-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.49
Rot. Bonds5

About 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid

3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 135388672) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
PubChem CID135388672
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CC3CC(Oc4cccc(-c5cncnc5)c4)CC3C2)n[nH]1
InChIInChI=1S/C22H21N5O4/c28-21(19-7-20(22(29)30)26-25-19)27-10-14-5-18(6-15(14)11-27)31-17-3-1-2-13(4-17)16-8-23-12-24-9-16/h1-4,7-9,12,14-15,18H,5-6,10-11H2,(H,25,26)(H,29,30)
InChIKeyASECDBIUNGZFQV-UHFFFAOYSA-N
XLogP2.49
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896426
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 110134847
1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 138563101
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 166328912
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110134846
[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 110126452
3-(3-methyl-4-phenylpiperidine-1-carbonyl)-1H-pyrazole-5-carboxylic acid
CID 154846754
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-ethylpyrazol-4-yl)methanone
CID 118739929
(4-fluorophenyl)-[3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]methanone
CID 91905542
3-(4-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117399119
[3-(3-ethylphenoxy)azetidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 70754674
[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 167417830

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid (CID 135388672) is 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CC3CC(Oc4cccc(-c5cncnc5)c4)CC3C2)n[nH]1.
What is the InChIKey of 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ASECDBIUNGZFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-21(19-7-20(22(29)30)26-25-19)27-10-14-5-18(6-15(14)11-27)31-17-3-1-2-13(4-17)16-8-23-12-24-9-16/h1-4,7-9,12,14-15,18H,5-6,10-11H2,(H,25,26)(H,29,30).
What are the key properties of 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 135388672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).