3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid

C22H23N5O3 — CID 118269992

IUPAC3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid
SMILESCc1cnn(C)c1-c1cc(-c2cnc(N3C[C@@H]4C[C@H]3CO4)nc2)cc(C(=O)O)c1C
InChIInChI=1S/C22H23N5O3/c1-12-7-25-26(3)20(12)18-4-14(5-19(13(18)2)21(28)29)15-8-23-22(24-9-15)27-10-17-6-16(27)11-30-17/h4-5,7-9,16-17H,6,10-11H2,1-3H3,(H,28,29)/t16-,17-/m0/s1
InChIKeyOCFDMKDVTKTNTQ-IRXDYDNUSA-N
MW405.46 g/mol
LogP2.84
Rot. Bonds4

About 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid

3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid (PubChem CID 118269992) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid
PubChem CID118269992
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid
SMILESCc1cnn(C)c1-c1cc(-c2cnc(N3C[C@@H]4C[C@H]3CO4)nc2)cc(C(=O)O)c1C
InChIInChI=1S/C22H23N5O3/c1-12-7-25-26(3)20(12)18-4-14(5-19(13(18)2)21(28)29)15-8-23-22(24-9-15)27-10-17-6-16(27)11-30-17/h4-5,7-9,16-17H,6,10-11H2,1-3H3,(H,28,29)/t16-,17-/m0/s1
InChIKeyOCFDMKDVTKTNTQ-IRXDYDNUSA-N
XLogP2.84
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid (CID 118269992) is 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid is Cc1cnn(C)c1-c1cc(-c2cnc(N3C[C@@H]4C[C@H]3CO4)nc2)cc(C(=O)O)c1C.
What is the InChIKey of 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?
The InChIKey is OCFDMKDVTKTNTQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-12-7-25-26(3)20(12)18-4-14(5-19(13(18)2)21(28)29)15-8-23-22(24-9-15)27-10-17-6-16(27)11-30-17/h4-5,7-9,16-17H,6,10-11H2,1-3H3,(H,28,29)/t16-,17-/m0/s1.
What are the key properties of 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?
3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid has a molecular weight of 405.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 118269992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).