3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid

C17H21N5O2 — CID 165396479

IUPAC3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid
SMILESC[C@H]1CCN1c1nc2c(c(-c3cnn(CCC(=O)O)c3)n1)CCC2
InChIInChI=1S/C17H21N5O2/c1-11-5-8-22(11)17-19-14-4-2-3-13(14)16(20-17)12-9-18-21(10-12)7-6-15(23)24/h9-11H,2-8H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyYZDNIHYGBXBACL-NSHDSACASA-N
MW327.39 g/mol
LogP1.90
Rot. Bonds5

About 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid

3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid (PubChem CID 165396479) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid
PubChem CID165396479
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid
SMILESC[C@H]1CCN1c1nc2c(c(-c3cnn(CCC(=O)O)c3)n1)CCC2
InChIInChI=1S/C17H21N5O2/c1-11-5-8-22(11)17-19-14-4-2-3-13(14)16(20-17)12-9-18-21(10-12)7-6-15(23)24/h9-11H,2-8H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyYZDNIHYGBXBACL-NSHDSACASA-N
XLogP1.90
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid (CID 165396479) is 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid is C[C@H]1CCN1c1nc2c(c(-c3cnn(CCC(=O)O)c3)n1)CCC2.
What is the InChIKey of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is YZDNIHYGBXBACL-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-5-8-22(11)17-19-14-4-2-3-13(14)16(20-17)12-9-18-21(10-12)7-6-15(23)24/h9-11H,2-8H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?
3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 327.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 165396479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).