4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate

C16H17N4O6- — CID 6987802

IUPAC4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate
SMILESCc1ccc(OCC(=O)Nc2cnn(CCCC(=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O6/c1-11-4-5-14(13(7-11)20(24)25)26-10-15(21)18-12-8-17-19(9-12)6-2-3-16(22)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,21)(H,22,23)/p-1
InChIKeyCOPSMCHWVCKPCM-UHFFFAOYSA-M
MW361.33 g/mol
LogP0.65
Rot. Bonds9

About 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate

4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate (PubChem CID 6987802) has the molecular formula C16H17N4O6- and a molecular weight of 361.33 g/mol. Its IUPAC name is 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate.

Molecular Properties

Compound Name4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate
PubChem CID6987802
Molecular FormulaC16H17N4O6-
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate
SMILESCc1ccc(OCC(=O)Nc2cnn(CCCC(=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O6/c1-11-4-5-14(13(7-11)20(24)25)26-10-15(21)18-12-8-17-19(9-12)6-2-3-16(22)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,21)(H,22,23)/p-1
InChIKeyCOPSMCHWVCKPCM-UHFFFAOYSA-M
XLogP0.65
TPSA139.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[4-[[2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]butanoate
CID 6987805
N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8559480
2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341695
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340511
propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
CID 8564217
5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19574729
N-(2-chloro-3-pyridinyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560744
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408820
2-(4-chloro-2-nitrophenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7991036
N-(4-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
2-(4-methyl-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 8538741
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate?
The IUPAC name of 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate (CID 6987802) is 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate.
What is the SMILES notation for 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate?
The canonical SMILES for 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate is Cc1ccc(OCC(=O)Nc2cnn(CCCC(=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate?
The InChIKey is COPSMCHWVCKPCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N4O6/c1-11-4-5-14(13(7-11)20(24)25)26-10-15(21)18-12-8-17-19(9-12)6-2-3-16(22)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,21)(H,22,23)/p-1.
What are the key properties of 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate?
4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate has a molecular weight of 361.33 g/mol, XLogP of 0.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate is sourced from PubChem (CID 6987802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).