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

C19H15ClN4O6 — CID 19500742

IUPAC2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2cnn(CC(=O)O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O6/c1-11-4-13(20)2-3-17(11)30-16-6-14(5-15(7-16)24(28)29)22-19(27)12-8-21-23(9-12)10-18(25)26/h2-9H,10H2,1H3,(H,22,27)(H,25,26)
InChIKeyDZPODXIZOOFHRD-UHFFFAOYSA-N
MW430.80 g/mol
LogP3.88
Rot. Bonds7

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

2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500742) has the molecular formula C19H15ClN4O6 and a molecular weight of 430.80 g/mol. Its IUPAC name is 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500742
Molecular FormulaC19H15ClN4O6
Molecular Weight430.80 g/mol
Exact Mass430.07
IUPAC Name2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2cnn(CC(=O)O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O6/c1-11-4-13(20)2-3-17(11)30-16-6-14(5-15(7-16)24(28)29)22-19(27)12-8-21-23(9-12)10-18(25)26/h2-9H,10H2,1H3,(H,22,27)(H,25,26)
InChIKeyDZPODXIZOOFHRD-UHFFFAOYSA-N
XLogP3.88
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.88
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-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471361
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
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
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
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
1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502615
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19529783
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]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270068
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19500742) is 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2cnn(CC(=O)O)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is DZPODXIZOOFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6/c1-11-4-13(20)2-3-17(11)30-16-6-14(5-15(7-16)24(28)29)22-19(27)12-8-21-23(9-12)10-18(25)26/h2-9H,10H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 430.80 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).