N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide

C12H10ClN3O — CID 54867440

IUPACN-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C12H10ClN3O/c1-2-11(17)15-10-6-3-5-9(13)12(10)16-8-4-7-14-16/h2-8H,1H2,(H,15,17)
InChIKeyCDMLWNMGERYGQJ-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.65
Rot. Bonds3

About N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide

N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide (PubChem CID 54867440) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide
PubChem CID54867440
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC NameN-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C12H10ClN3O/c1-2-11(17)15-10-6-3-5-9(13)12(10)16-8-4-7-14-16/h2-8H,1H2,(H,15,17)
InChIKeyCDMLWNMGERYGQJ-UHFFFAOYSA-N
XLogP2.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.65
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 N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide (CID 54867440) is N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide is C=CC(=O)Nc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide?
The InChIKey is CDMLWNMGERYGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-2-11(17)15-10-6-3-5-9(13)12(10)16-8-4-7-14-16/h2-8H,1H2,(H,15,17).
What are the key properties of N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide?
N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide has a molecular weight of 247.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 54867440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).