4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

C20H19ClN4O4 — CID 19263664

IUPAC4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3nn(C)cc3Cl)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H19ClN4O4/c1-11-5-12(2)13(3)18(6-11)29-16-8-14(7-15(9-16)25(27)28)22-20(26)19-17(21)10-24(4)23-19/h5-10H,1-4H3,(H,22,26)
InChIKeyOJFGJIZTHXOZAK-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.95
Rot. Bonds5

About 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19263664) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
PubChem CID19263664
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3nn(C)cc3Cl)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H19ClN4O4/c1-11-5-12(2)13(3)18(6-11)29-16-8-14(7-15(9-16)25(27)28)22-20(26)19-17(21)10-24(4)23-19/h5-10H,1-4H3,(H,22,26)
InChIKeyOJFGJIZTHXOZAK-UHFFFAOYSA-N
XLogP4.95
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19279666
4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19266210
2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19475620
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19521033
4-bromo-1,3-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-5-carboxamide
CID 19480432
1-ethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19262248
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490135
3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19567808
3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498216
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (CID 19263664) is 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3nn(C)cc3Cl)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is OJFGJIZTHXOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-11-5-12(2)13(3)18(6-11)29-16-8-14(7-15(9-16)25(27)28)22-20(26)19-17(21)10-24(4)23-19/h5-10H,1-4H3,(H,22,26).
What are the key properties of 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 414.85 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19263664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).