4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid

C18H15N5O2 — CID 56866464

IUPAC4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid
SMILESCc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N5O2/c1-10-15(11-3-5-12(6-4-11)18(24)25)14(7-19)17(20)22-16(10)13-8-21-23(2)9-13/h3-6,8-9H,1-2H3,(H2,20,22)(H,24,25)
InChIKeyLQQZTWIXRRKFNR-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.61
Rot. Bonds3

About 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid

4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid (PubChem CID 56866464) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid
PubChem CID56866464
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid
SMILESCc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N5O2/c1-10-15(11-3-5-12(6-4-11)18(24)25)14(7-19)17(20)22-16(10)13-8-21-23(2)9-13/h3-6,8-9H,1-2H3,(H2,20,22)(H,24,25)
InChIKeyLQQZTWIXRRKFNR-UHFFFAOYSA-N
XLogP2.61
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid (CID 56866464) is 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid is Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid?
The InChIKey is LQQZTWIXRRKFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-10-15(11-3-5-12(6-4-11)18(24)25)14(7-19)17(20)22-16(10)13-8-21-23(2)9-13/h3-6,8-9H,1-2H3,(H2,20,22)(H,24,25).
What are the key properties of 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid?
4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid has a molecular weight of 333.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)-4-pyridinyl]benzoic acid is sourced from PubChem (CID 56866464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).