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

C8H10N2O2 — CID 25219334

IUPAC(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
SMILESCc1n[nH]c(C)c1/C=C/C(=O)O
InChIInChI=1S/C8H10N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H,1-2H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyVNDQAJYMPKNREP-ONEGZZNKSA-N
MW166.18 g/mol
LogP1.12
Rot. Bonds2

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

(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid (PubChem CID 25219334) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
PubChem CID25219334
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
SMILESCc1n[nH]c(C)c1/C=C/C(=O)O
InChIInChI=1S/C8H10N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H,1-2H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyVNDQAJYMPKNREP-ONEGZZNKSA-N
XLogP1.12
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid (CID 25219334) is (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid is Cc1n[nH]c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
The InChIKey is VNDQAJYMPKNREP-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H,1-2H3,(H,9,10)(H,11,12)/b4-3+.
What are the key properties of (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 25219334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).