4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid

C19H15N5O2 — CID 56876008

IUPAC4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid
SMILESC=CCn1cc(-c2cc(-c3ccc(C(=O)O)cc3)nc(N)c2C#N)cn1
InChIInChI=1S/C19H15N5O2/c1-2-7-24-11-14(10-22-24)15-8-17(23-18(21)16(15)9-20)12-3-5-13(6-4-12)19(25)26/h2-6,8,10-11H,1,7H2,(H2,21,23)(H,25,26)
InChIKeyMXWUBKDVACNPKN-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.95
Rot. Bonds5

About 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid

4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid (PubChem CID 56876008) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid
PubChem CID56876008
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid
SMILESC=CCn1cc(-c2cc(-c3ccc(C(=O)O)cc3)nc(N)c2C#N)cn1
InChIInChI=1S/C19H15N5O2/c1-2-7-24-11-14(10-22-24)15-8-17(23-18(21)16(15)9-20)12-3-5-13(6-4-12)19(25)26/h2-6,8,10-11H,1,7H2,(H2,21,23)(H,25,26)
InChIKeyMXWUBKDVACNPKN-UHFFFAOYSA-N
XLogP2.95
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[4-[(dimethylamino)methyl]thiophen-2-yl]-4-(1-prop-2-enylpyrazol-4-yl)pyridine-3-carbonitrile
CID 56876176
2-amino-4-(1-ethylpyrazol-4-yl)-6-[1-(4-fluorophenyl)pyrazol-4-yl]pyridine-3-carbonitrile
CID 56869931
3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid
CID 56875045
2-amino-4-(4-tert-butylphenyl)-6-phenylpyridine-3-carbonitrile
CID 3350002
N-[4-(2-amino-3-cyano-6-phenyl-4-pyridinyl)phenyl]acetamide
CID 3351971
N-[4-(6-amino-5-cyano-4-phenyl-2-pyridinyl)phenyl]acetamide
CID 856313
3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid
CID 56866692
2-amino-6-(4-aminophenyl)-4-(3,4-dihydroxyphenyl)pyridine-3-carbonitrile
CID 177295527
(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone
CID 67160865
2-amino-4-[4-(dimethylamino)phenyl]-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659292
2-amino-4-[3-(4-chlorophenyl)phenyl]-6-phenylpyridine-3-carbonitrile
CID 139222472
4-[2-amino-3-cyano-6-(2,5-dimethylfuran-3-yl)-4-pyridinyl]benzamide
CID 56759193

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid (CID 56876008) is 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid is C=CCn1cc(-c2cc(-c3ccc(C(=O)O)cc3)nc(N)c2C#N)cn1.
What is the InChIKey of 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
The InChIKey is MXWUBKDVACNPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-2-7-24-11-14(10-22-24)15-8-17(23-18(21)16(15)9-20)12-3-5-13(6-4-12)19(25)26/h2-6,8,10-11H,1,7H2,(H2,21,23)(H,25,26).
What are the key properties of 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid has a molecular weight of 345.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 56876008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).