2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

C21H23N5O3 — CID 9278857

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-15-18(16(2)25(24-15)17-8-4-3-5-9-17)14-21(27)23-13-12-22-19-10-6-7-11-20(19)26(28)29/h3-11,22H,12-14H2,1-2H3,(H,23,27)
InChIKeyGSRKKIUAFMRYBZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.17
Rot. Bonds8

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (PubChem CID 9278857) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
PubChem CID9278857
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-15-18(16(2)25(24-15)17-8-4-3-5-9-17)14-21(27)23-13-12-22-19-10-6-7-11-20(19)26(28)29/h3-11,22H,12-14H2,1-2H3,(H,23,27)
InChIKeyGSRKKIUAFMRYBZ-UHFFFAOYSA-N
XLogP3.17
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55934209
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 47049422
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-prop-2-ynylacetamide
CID 46418937
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56904450
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 46634740
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 34050863
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9269421
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 31889816
N-[(4-bromophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106227
5-methyl-N-[2-(2-nitroanilino)ethyl]-1,2-oxazole-3-carboxamide
CID 9278708
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 9206139

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (CID 9278857) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The InChIKey is GSRKKIUAFMRYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-18(16(2)25(24-15)17-8-4-3-5-9-17)14-21(27)23-13-12-22-19-10-6-7-11-20(19)26(28)29/h3-11,22H,12-14H2,1-2H3,(H,23,27).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 9278857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).