5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride

C20H17Cl2N5O2 — CID 159136373

IUPAC5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride
SMILESCc1ccc(CNc2cc(-c3ccc(C(=O)O)nc3)nc3ccnn23)c(Cl)c1.Cl
InChIInChI=1S/C20H16ClN5O2.ClH/c1-12-2-3-13(15(21)8-12)10-23-19-9-17(25-18-6-7-24-26(18)19)14-4-5-16(20(27)28)22-11-14;/h2-9,11,23H,10H2,1H3,(H,27,28);1H
InChIKeyFHWQUGDWKKJLJB-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.49
Rot. Bonds5

About 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride

5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 159136373) has the molecular formula C20H17Cl2N5O2 and a molecular weight of 430.30 g/mol. Its IUPAC name is 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride
PubChem CID159136373
Molecular FormulaC20H17Cl2N5O2
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC Name5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride
SMILESCc1ccc(CNc2cc(-c3ccc(C(=O)O)nc3)nc3ccnn23)c(Cl)c1.Cl
InChIInChI=1S/C20H16ClN5O2.ClH/c1-12-2-3-13(15(21)8-12)10-23-19-9-17(25-18-6-7-24-26(18)19)14-4-5-16(20(27)28)22-11-14;/h2-9,11,23H,10H2,1H3,(H,27,28);1H
InChIKeyFHWQUGDWKKJLJB-UHFFFAOYSA-N
XLogP4.49
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride (CID 159136373) is 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride is Cc1ccc(CNc2cc(-c3ccc(C(=O)O)nc3)nc3ccnn23)c(Cl)c1.Cl.
What is the InChIKey of 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is FHWQUGDWKKJLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2.ClH/c1-12-2-3-13(15(21)8-12)10-23-19-9-17(25-18-6-7-24-26(18)19)14-4-5-16(20(27)28)22-11-14;/h2-9,11,23H,10H2,1H3,(H,27,28);1H.
What are the key properties of 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride?
5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 430.30 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(2-chloro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159136373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).