(Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid

C19H17N3O2 — CID 110447021

IUPAC(Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid
SMILESCn1cc(-c2ccc(C/C(=C/C(=O)O)c3cccnc3)cc2)cn1
InChIInChI=1S/C19H17N3O2/c1-22-13-18(12-21-22)15-6-4-14(5-7-15)9-17(10-19(23)24)16-3-2-8-20-11-16/h2-8,10-13H,9H2,1H3,(H,23,24)/b17-10-
InChIKeyMSPDYANGKOAUEP-YVLHZVERSA-N
MW319.36 g/mol
LogP3.19
Rot. Bonds5

About (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid

(Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid (PubChem CID 110447021) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid
PubChem CID110447021
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid
SMILESCn1cc(-c2ccc(C/C(=C/C(=O)O)c3cccnc3)cc2)cn1
InChIInChI=1S/C19H17N3O2/c1-22-13-18(12-21-22)15-6-4-14(5-7-15)9-17(10-19(23)24)16-3-2-8-20-11-16/h2-8,10-13H,9H2,1H3,(H,23,24)/b17-10-
InChIKeyMSPDYANGKOAUEP-YVLHZVERSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid (CID 110447021) is (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid is Cn1cc(-c2ccc(C/C(=C/C(=O)O)c3cccnc3)cc2)cn1.
What is the InChIKey of (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid?
The InChIKey is MSPDYANGKOAUEP-YVLHZVERSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-22-13-18(12-21-22)15-6-4-14(5-7-15)9-17(10-19(23)24)16-3-2-8-20-11-16/h2-8,10-13H,9H2,1H3,(H,23,24)/b17-10-.
What are the key properties of (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid?
(Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid has a molecular weight of 319.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid is sourced from PubChem (CID 110447021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).