(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H21N3O2 — CID 29018716

IUPAC(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCCCCC2)c1/C=C/C(=O)O
InChIInChI=1S/C14H21N3O2/c1-11-12(7-8-13(18)19)14(16(2)15-11)17-9-5-3-4-6-10-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)/b8-7+
InChIKeyJEJCPQYMWGSPIS-BQYQJAHWSA-N
MW263.34 g/mol
LogP2.21
Rot. Bonds3

About (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 29018716) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID29018716
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCCCCC2)c1/C=C/C(=O)O
InChIInChI=1S/C14H21N3O2/c1-11-12(7-8-13(18)19)14(16(2)15-11)17-9-5-3-4-6-10-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)/b8-7+
InChIKeyJEJCPQYMWGSPIS-BQYQJAHWSA-N
XLogP2.21
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.21
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 (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 29018716) is (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N2CCCCCC2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is JEJCPQYMWGSPIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-12(7-8-13(18)19)14(16(2)15-11)17-9-5-3-4-6-10-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29018716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).