ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate

C16H18N4O5 — CID 78902101

IUPACethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O5/c1-3-18(11-15(21)25-4-2)16(22)14-8-9-19(17-14)12-6-5-7-13(10-12)20(23)24/h5-10H,3-4,11H2,1-2H3
InChIKeyCKFPWZCLJPANDO-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.81
Rot. Bonds7

About ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate

ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate (PubChem CID 78902101) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
PubChem CID78902101
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Nameethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O5/c1-3-18(11-15(21)25-4-2)16(22)14-8-9-19(17-14)12-6-5-7-13(10-12)20(23)24/h5-10H,3-4,11H2,1-2H3
InChIKeyCKFPWZCLJPANDO-UHFFFAOYSA-N
XLogP1.81
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 86833648
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 86982699
N-methyl-1-(3-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119552733
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55668873
(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55683724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate (CID 78902101) is ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate is CCOC(=O)CN(CC)C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate?
The InChIKey is CKFPWZCLJPANDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-3-18(11-15(21)25-4-2)16(22)14-8-9-19(17-14)12-6-5-7-13(10-12)20(23)24/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate?
ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate has a molecular weight of 346.34 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate is sourced from PubChem (CID 78902101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).