2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide

C16H14ClF2N3O — CID 167892227

IUPAC2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide
SMILESC#Cc1ccc(N(Cc2ccn(CC(F)F)n2)C(=O)CCl)cc1
InChIInChI=1S/C16H14ClF2N3O/c1-2-12-3-5-14(6-4-12)22(16(23)9-17)10-13-7-8-21(20-13)11-15(18)19/h1,3-8,15H,9-11H2
InChIKeyBNJXUWOFDATMEK-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.90
Rot. Bonds6

About 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide

2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide (PubChem CID 167892227) has the molecular formula C16H14ClF2N3O and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide
PubChem CID167892227
Molecular FormulaC16H14ClF2N3O
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide
SMILESC#Cc1ccc(N(Cc2ccn(CC(F)F)n2)C(=O)CCl)cc1
InChIInChI=1S/C16H14ClF2N3O/c1-2-12-3-5-14(6-4-12)22(16(23)9-17)10-13-7-8-21(20-13)11-15(18)19/h1,3-8,15H,9-11H2
InChIKeyBNJXUWOFDATMEK-UHFFFAOYSA-N
XLogP2.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide?
The IUPAC name of 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide (CID 167892227) is 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide.
What is the SMILES notation for 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide?
The canonical SMILES for 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide is C#Cc1ccc(N(Cc2ccn(CC(F)F)n2)C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide?
The InChIKey is BNJXUWOFDATMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O/c1-2-12-3-5-14(6-4-12)22(16(23)9-17)10-13-7-8-21(20-13)11-15(18)19/h1,3-8,15H,9-11H2.
What are the key properties of 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide?
2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide has a molecular weight of 337.76 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(4-ethynylphenyl)acetamide is sourced from PubChem (CID 167892227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).