3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid

C16H14ClN5O2 — CID 164626041

IUPAC3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H14ClN5O2/c1-22-14(15(23)24)10(7-9-5-3-2-4-6-9)13(21-22)11-8-12(17)20-16(18)19-11/h2-6,8H,7H2,1H3,(H,23,24)(H2,18,19,20)
InChIKeyCRWBBTCOCQDXGK-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.40
Rot. Bonds4

About 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid

3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid (PubChem CID 164626041) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid
PubChem CID164626041
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H14ClN5O2/c1-22-14(15(23)24)10(7-9-5-3-2-4-6-9)13(21-22)11-8-12(17)20-16(18)19-11/h2-6,8H,7H2,1H3,(H,23,24)(H2,18,19,20)
InChIKeyCRWBBTCOCQDXGK-UHFFFAOYSA-N
XLogP2.40
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid (CID 164626041) is 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CRWBBTCOCQDXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-22-14(15(23)24)10(7-9-5-3-2-4-6-9)13(21-22)11-8-12(17)20-16(18)19-11/h2-6,8H,7H2,1H3,(H,23,24)(H2,18,19,20).
What are the key properties of 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid?
3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid has a molecular weight of 343.77 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 164626041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).