N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide

C21H21ClN4O2 — CID 17440547

IUPACN-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCC(=O)NCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2/c1-15(27)23-11-12-24-20(28)13-17-14-26(19-5-3-2-4-6-19)25-21(17)16-7-9-18(22)10-8-16/h2-10,14H,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyXLXKINRLXUDSAT-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.99
Rot. Bonds7

About N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide

N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide (PubChem CID 17440547) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
PubChem CID17440547
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCC(=O)NCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2/c1-15(27)23-11-12-24-20(28)13-17-14-26(19-5-3-2-4-6-19)25-21(17)16-7-9-18(22)10-8-16/h2-10,14H,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyXLXKINRLXUDSAT-UHFFFAOYSA-N
XLogP2.99
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
CID 56557496
2-chloro-N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]acetamide
CID 167935958
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)acetamide
CID 47014475
CID 67048003
CID 67048003
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide
CID 119756780
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(dimethylamino)butan-2-yl]acetamide
CID 86945803
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 134049672
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]acetamide
CID 55783699
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
3-(4-chlorophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19509375
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide (CID 17440547) is N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide is CC(=O)NCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide?
The InChIKey is XLXKINRLXUDSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-15(27)23-11-12-24-20(28)13-17-14-26(19-5-3-2-4-6-19)25-21(17)16-7-9-18(22)10-8-16/h2-10,14H,11-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide?
N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide has a molecular weight of 396.88 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide is sourced from PubChem (CID 17440547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).