3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C20H17ClN4O6 — CID 19471361

IUPAC3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2cnn(CCC(=O)O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClN4O6/c1-12-6-14(21)2-3-18(12)31-17-8-15(7-16(9-17)25(29)30)23-20(28)13-10-22-24(11-13)5-4-19(26)27/h2-3,6-11H,4-5H2,1H3,(H,23,28)(H,26,27)
InChIKeyGMFZDRACYNHUIC-UHFFFAOYSA-N
MW444.83 g/mol
LogP4.27
Rot. Bonds8

About 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471361) has the molecular formula C20H17ClN4O6 and a molecular weight of 444.83 g/mol. Its IUPAC name is 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471361
Molecular FormulaC20H17ClN4O6
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Name3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2cnn(CCC(=O)O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClN4O6/c1-12-6-14(21)2-3-18(12)31-17-8-15(7-16(9-17)25(29)30)23-20(28)13-10-22-24(11-13)5-4-19(26)27/h2-3,6-11H,4-5H2,1H3,(H,23,28)(H,26,27)
InChIKeyGMFZDRACYNHUIC-UHFFFAOYSA-N
XLogP4.27
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 54.27
H-Bond Donors ≤ 52
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

2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
3-[3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506584
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471305
4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490129
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270068

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471361) is 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2cnn(CCC(=O)O)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is GMFZDRACYNHUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O6/c1-12-6-14(21)2-3-18(12)31-17-8-15(7-16(9-17)25(29)30)23-20(28)13-10-22-24(11-13)5-4-19(26)27/h2-3,6-11H,4-5H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 444.83 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).