(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid

C9H12N2O2 — CID 2063440

IUPAC(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C9H12N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H,1-3H3,(H,12,13)/b5-4+
InChIKeyCPODDZWDVLFYKN-SNAWJCMRSA-N
MW180.21 g/mol
LogP1.13
Rot. Bonds2

About (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 2063440) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
PubChem CID2063440
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C9H12N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H,1-3H3,(H,12,13)/b5-4+
InChIKeyCPODDZWDVLFYKN-SNAWJCMRSA-N
XLogP1.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid (CID 2063440) is (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid is Cc1nn(C)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is CPODDZWDVLFYKN-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 2063440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).