2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid

C13H18ClN3O3 — CID 175584227

IUPAC2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid
SMILESCn1nc(Cl)cc1C(=O)NC(C=CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-13(2,3)6-5-8(12(19)20)15-11(18)9-7-10(14)16-17(9)4/h5-8H,1-4H3,(H,15,18)(H,19,20)
InChIKeyYKTDRIZSVOCKNC-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.86
Rot. Bonds4

About 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid

2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid (PubChem CID 175584227) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid
PubChem CID175584227
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid
SMILESCn1nc(Cl)cc1C(=O)NC(C=CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-13(2,3)6-5-8(12(19)20)15-11(18)9-7-10(14)16-17(9)4/h5-8H,1-4H3,(H,15,18)(H,19,20)
InChIKeyYKTDRIZSVOCKNC-UHFFFAOYSA-N
XLogP1.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
The IUPAC name of 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid (CID 175584227) is 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid.
What is the SMILES notation for 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
The canonical SMILES for 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid is Cn1nc(Cl)cc1C(=O)NC(C=CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
The InChIKey is YKTDRIZSVOCKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-13(2,3)6-5-8(12(19)20)15-11(18)9-7-10(14)16-17(9)4/h5-8H,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid has a molecular weight of 299.76 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-methylpyrazole-5-carbonyl)amino]-5,5-dimethylhex-3-enoic acid is sourced from PubChem (CID 175584227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).