(E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid

C12H17N3O3 — CID 121378022

IUPAC(E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid
SMILESCC1=CC(C)(C(=O)NCC/C=C(\C)C(=O)O)N=N1
InChIInChI=1S/C12H17N3O3/c1-8(10(16)17)5-4-6-13-11(18)12(3)7-9(2)14-15-12/h5,7H,4,6H2,1-3H3,(H,13,18)(H,16,17)/b8-5+
InChIKeyVDRQAWWCTYJORR-VMPITWQZSA-N
MW251.29 g/mol
LogP1.65
Rot. Bonds5

About (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid

(E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid (PubChem CID 121378022) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid
PubChem CID121378022
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid
SMILESCC1=CC(C)(C(=O)NCC/C=C(\C)C(=O)O)N=N1
InChIInChI=1S/C12H17N3O3/c1-8(10(16)17)5-4-6-13-11(18)12(3)7-9(2)14-15-12/h5,7H,4,6H2,1-3H3,(H,13,18)(H,16,17)/b8-5+
InChIKeyVDRQAWWCTYJORR-VMPITWQZSA-N
XLogP1.65
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid (CID 121378022) is (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid is CC1=CC(C)(C(=O)NCC/C=C(\C)C(=O)O)N=N1.
What is the InChIKey of (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid?
The InChIKey is VDRQAWWCTYJORR-VMPITWQZSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(10(16)17)5-4-6-13-11(18)12(3)7-9(2)14-15-12/h5,7H,4,6H2,1-3H3,(H,13,18)(H,16,17)/b8-5+.
What are the key properties of (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid?
(E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(3,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 121378022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).