4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

C13H14ClN3O2 — CID 90449946

IUPAC4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C13H14ClN3O2/c14-11-7-10(16-12-5-6-15-17(11)12)8-1-3-9(4-2-8)13(18)19/h5-9H,1-4H2,(H,18,19)
InChIKeyHMFVXHPKSRXZIH-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.74
Rot. Bonds2

About 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 90449946) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID90449946
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C13H14ClN3O2/c14-11-7-10(16-12-5-6-15-17(11)12)8-1-3-9(4-2-8)13(18)19/h5-9H,1-4H2,(H,18,19)
InChIKeyHMFVXHPKSRXZIH-UHFFFAOYSA-N
XLogP2.74
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (CID 90449946) is 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.
What is the InChIKey of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is HMFVXHPKSRXZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-11-7-10(16-12-5-6-15-17(11)12)8-1-3-9(4-2-8)13(18)19/h5-9H,1-4H2,(H,18,19).
What are the key properties of 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 279.73 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90449946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).