3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C19H15ClN4O6 — CID 19490129

IUPAC3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O6/c20-12-1-3-15(4-2-12)30-16-10-13(9-14(11-16)24(28)29)22-19(27)17-5-7-21-23(17)8-6-18(25)26/h1-5,7,9-11H,6,8H2,(H,22,27)(H,25,26)
InChIKeyYFYYLEKTRVAKLR-UHFFFAOYSA-N
MW430.80 g/mol
LogP3.96
Rot. Bonds8

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

3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19490129) has the molecular formula C19H15ClN4O6 and a molecular weight of 430.80 g/mol. Its IUPAC name is 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19490129
Molecular FormulaC19H15ClN4O6
Molecular Weight430.80 g/mol
Exact Mass430.07
IUPAC Name3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O6/c20-12-1-3-15(4-2-12)30-16-10-13(9-14(11-16)24(28)29)22-19(27)17-5-7-21-23(17)8-6-18(25)26/h1-5,7,9-11H,6,8H2,(H,22,27)(H,25,26)
InChIKeyYFYYLEKTRVAKLR-UHFFFAOYSA-N
XLogP3.96
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.96
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

3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490135
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492193
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490016
3-[3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506584
3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471361
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
CID 19475871
N-[3-(4-chlorophenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 1103084
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
4-chloro-1-ethyl-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263365
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490113

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19490129) is 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1nccc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is YFYYLEKTRVAKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6/c20-12-1-3-15(4-2-12)30-16-10-13(9-14(11-16)24(28)29)22-19(27)17-5-7-21-23(17)8-6-18(25)26/h1-5,7,9-11H,6,8H2,(H,22,27)(H,25,26).
What are the key properties of 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 430.80 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19490129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).