N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide

C22H21N5O3 — CID 2200556

IUPACN-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1)Cc1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O3/c1-17(28)25(14-18-7-3-2-4-8-18)15-20-16-26(12-6-11-23)24-22(20)19-9-5-10-21(13-19)27(29)30/h2-5,7-10,13,16H,6,12,14-15H2,1H3
InChIKeyKQWSICXVKGFHGX-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.92
Rot. Bonds8

About N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide

N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide (PubChem CID 2200556) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide
PubChem CID2200556
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1)Cc1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O3/c1-17(28)25(14-18-7-3-2-4-8-18)15-20-16-26(12-6-11-23)24-22(20)19-9-5-10-21(13-19)27(29)30/h2-5,7-10,13,16H,6,12,14-15H2,1H3
InChIKeyKQWSICXVKGFHGX-UHFFFAOYSA-N
XLogP3.92
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 2490005
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
3-[4-(hydroxyiminomethyl)-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid
CID 2389083
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide
CID 6483934
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
CID 20848753
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 54790301
benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 2968426
3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile
CID 9466949

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide?
The IUPAC name of N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide (CID 2200556) is N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide?
The canonical SMILES for N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide is CC(=O)N(Cc1ccccc1)Cc1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide?
The InChIKey is KQWSICXVKGFHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-17(28)25(14-18-7-3-2-4-8-18)15-20-16-26(12-6-11-23)24-22(20)19-9-5-10-21(13-19)27(29)30/h2-5,7-10,13,16H,6,12,14-15H2,1H3.
What are the key properties of N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide?
N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide is sourced from PubChem (CID 2200556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).