(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

C19H18N4O2 — CID 66860302

IUPAC(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(C#N)ccc21)C(=O)O
InChIInChI=1S/C19H18N4O2/c1-4-14(19(24)25)10-16-12(2)21-22(3)18(16)23-8-7-15-9-13(11-20)5-6-17(15)23/h5-10H,4H2,1-3H3,(H,24,25)/b14-10+
InChIKeyJCYWTPVNMNLAMM-GXDHUFHOSA-N
MW334.38 g/mol
LogP3.42
Rot. Bonds4

About (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66860302) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
PubChem CID66860302
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(C#N)ccc21)C(=O)O
InChIInChI=1S/C19H18N4O2/c1-4-14(19(24)25)10-16-12(2)21-22(3)18(16)23-8-7-15-9-13(11-20)5-6-17(15)23/h5-10H,4H2,1-3H3,(H,24,25)/b14-10+
InChIKeyJCYWTPVNMNLAMM-GXDHUFHOSA-N
XLogP3.42
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (CID 66860302) is (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is CC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(C#N)ccc21)C(=O)O.
What is the InChIKey of (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is JCYWTPVNMNLAMM-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-4-14(19(24)25)10-16-12(2)21-22(3)18(16)23-8-7-15-9-13(11-20)5-6-17(15)23/h5-10H,4H2,1-3H3,(H,24,25)/b14-10+.
What are the key properties of (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66860302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).