4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid

C9H7ClN4O2 — CID 170483727

IUPAC4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C9H7ClN4O2/c10-8-7-5(2-1-3-6(15)16)13-14-9(7)12-4-11-8/h1-2,4H,3H2,(H,15,16)(H,11,12,13,14)
InChIKeySUNYVIFCKLWBBW-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.49
Rot. Bonds3

About 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid

4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid (PubChem CID 170483727) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid
PubChem CID170483727
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C9H7ClN4O2/c10-8-7-5(2-1-3-6(15)16)13-14-9(7)12-4-11-8/h1-2,4H,3H2,(H,15,16)(H,11,12,13,14)
InChIKeySUNYVIFCKLWBBW-UHFFFAOYSA-N
XLogP1.49
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid?
The IUPAC name of 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid (CID 170483727) is 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid.
What is the SMILES notation for 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid?
The canonical SMILES for 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid is O=C(O)CC=Cc1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid?
The InChIKey is SUNYVIFCKLWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-8-7-5(2-1-3-6(15)16)13-14-9(7)12-4-11-8/h1-2,4H,3H2,(H,15,16)(H,11,12,13,14).
What are the key properties of 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid?
4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid has a molecular weight of 238.63 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid is sourced from PubChem (CID 170483727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).