5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C19H18N6O2 — CID 56878658

IUPAC5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESC=CCn1cc(-c2cc(-c3[nH]c(C)c(C(=O)O)c3C)nc(N)c2C#N)cn1
InChIInChI=1S/C19H18N6O2/c1-4-5-25-9-12(8-22-25)13-6-15(24-18(21)14(13)7-20)17-10(2)16(19(26)27)11(3)23-17/h4,6,8-9,23H,1,5H2,2-3H3,(H2,21,24)(H,26,27)
InChIKeyJIZPAVNNCQCREM-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.90
Rot. Bonds5

About 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 56878658) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID56878658
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESC=CCn1cc(-c2cc(-c3[nH]c(C)c(C(=O)O)c3C)nc(N)c2C#N)cn1
InChIInChI=1S/C19H18N6O2/c1-4-5-25-9-12(8-22-25)13-6-15(24-18(21)14(13)7-20)17-10(2)16(19(26)27)11(3)23-17/h4,6,8-9,23H,1,5H2,2-3H3,(H2,21,24)(H,26,27)
InChIKeyJIZPAVNNCQCREM-UHFFFAOYSA-N
XLogP2.90
TPSA133.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 56878658) is 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is C=CCn1cc(-c2cc(-c3[nH]c(C)c(C(=O)O)c3C)nc(N)c2C#N)cn1.
What is the InChIKey of 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is JIZPAVNNCQCREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-4-5-25-9-12(8-22-25)13-6-15(24-18(21)14(13)7-20)17-10(2)16(19(26)27)11(3)23-17/h4,6,8-9,23H,1,5H2,2-3H3,(H2,21,24)(H,26,27).
What are the key properties of 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 56878658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).