4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid

C15H16N4O2 — CID 71113109

IUPAC4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCc1cc(-c2nn(C(C)C)c(C(=O)O)c2N)ccc1C#N
InChIInChI=1S/C15H16N4O2/c1-8(2)19-14(15(20)21)12(17)13(18-19)10-4-5-11(7-16)9(3)6-10/h4-6,8H,17H2,1-3H3,(H,20,21)
InChIKeyNYCVBHAHNBCHAP-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.59
Rot. Bonds3

About 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid

4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 71113109) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID71113109
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCc1cc(-c2nn(C(C)C)c(C(=O)O)c2N)ccc1C#N
InChIInChI=1S/C15H16N4O2/c1-8(2)19-14(15(20)21)12(17)13(18-19)10-4-5-11(7-16)9(3)6-10/h4-6,8H,17H2,1-3H3,(H,20,21)
InChIKeyNYCVBHAHNBCHAP-UHFFFAOYSA-N
XLogP2.59
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid (CID 71113109) is 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid is Cc1cc(-c2nn(C(C)C)c(C(=O)O)c2N)ccc1C#N.
What is the InChIKey of 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is NYCVBHAHNBCHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-8(2)19-14(15(20)21)12(17)13(18-19)10-4-5-11(7-16)9(3)6-10/h4-6,8H,17H2,1-3H3,(H,20,21).
What are the key properties of 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-cyano-3-methylphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 71113109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).