1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C20H17ClN4O6 — CID 19505016

IUPAC1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(Oc2cc(NC(=O)C(C)n3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C20H17ClN4O6/c1-11-5-16(3-4-18(11)21)31-17-7-14(6-15(8-17)25(29)30)23-19(26)12(2)24-10-13(9-22-24)20(27)28/h3-10,12H,1-2H3,(H,23,26)(H,27,28)
InChIKeyMNBHYFMVHDBRAV-UHFFFAOYSA-N
MW444.83 g/mol
LogP4.44
Rot. Bonds7

About 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19505016) has the molecular formula C20H17ClN4O6 and a molecular weight of 444.83 g/mol. Its IUPAC name is 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19505016
Molecular FormulaC20H17ClN4O6
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Name1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(Oc2cc(NC(=O)C(C)n3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C20H17ClN4O6/c1-11-5-16(3-4-18(11)21)31-17-7-14(6-15(8-17)25(29)30)23-19(26)12(2)24-10-13(9-22-24)20(27)28/h3-10,12H,1-2H3,(H,23,26)(H,27,28)
InChIKeyMNBHYFMVHDBRAV-UHFFFAOYSA-N
XLogP4.44
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 54.44
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

1-[1-[3-(2,2-difluoroethoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505028
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19538644
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19537723
[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea
CID 169357129
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416312
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175
2-(4-bromopyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19537697
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513624

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19505016) is 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is Cc1cc(Oc2cc(NC(=O)C(C)n3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is MNBHYFMVHDBRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O6/c1-11-5-16(3-4-18(11)21)31-17-7-14(6-15(8-17)25(29)30)23-19(26)12(2)24-10-13(9-22-24)20(27)28/h3-10,12H,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 444.83 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19505016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).