N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide

C13H11Cl2N3O2 — CID 19407145

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
SMILESCC(=O)C(=O)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C13H11Cl2N3O2/c1-8(19)13(20)16-12-5-6-18(17-12)7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3,(H,16,17,20)
InChIKeyCJYYLJLRRKDZQN-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.77
Rot. Bonds4

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide (PubChem CID 19407145) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
PubChem CID19407145
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
SMILESCC(=O)C(=O)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C13H11Cl2N3O2/c1-8(19)13(20)16-12-5-6-18(17-12)7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3,(H,16,17,20)
InChIKeyCJYYLJLRRKDZQN-UHFFFAOYSA-N
XLogP2.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19525282
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19401451
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19406967
4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498683
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19407129
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19407133
(2R)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide
CID 35274234
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
CID 19407027

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide (CID 19407145) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide is CC(=O)C(=O)Nc1ccn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide?
The InChIKey is CJYYLJLRRKDZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-8(19)13(20)16-12-5-6-18(17-12)7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3,(H,16,17,20).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide has a molecular weight of 312.16 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide is sourced from PubChem (CID 19407145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).