(E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid

C10H11N5O2 — CID 29019152

IUPAC(E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cncn2)c1/C=C/C(=O)O
InChIInChI=1S/C10H11N5O2/c1-7-8(3-4-9(16)17)10(14(2)13-7)15-6-11-5-12-15/h3-6H,1-2H3,(H,16,17)/b4-3+
InChIKeyHICJJWGENOHKSB-ONEGZZNKSA-N
MW233.23 g/mol
LogP0.41
Rot. Bonds3

About (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 29019152) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID29019152
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name(E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cncn2)c1/C=C/C(=O)O
InChIInChI=1S/C10H11N5O2/c1-7-8(3-4-9(16)17)10(14(2)13-7)15-6-11-5-12-15/h3-6H,1-2H3,(H,16,17)/b4-3+
InChIKeyHICJJWGENOHKSB-ONEGZZNKSA-N
XLogP0.41
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid (CID 29019152) is (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2cncn2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HICJJWGENOHKSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-7-8(3-4-9(16)17)10(14(2)13-7)15-6-11-5-12-15/h3-6H,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29019152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).