N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide

C20H20N4O4 — CID 19474042

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cnn(C)c3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O4/c1-12-5-6-13(2)19(7-12)28-17-9-15(8-16(10-17)24(26)27)22-20(25)18-11-21-23(4)14(18)3/h5-11H,1-4H3,(H,22,25)
InChIKeyCVRLATGVSZKBLV-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.30
Rot. Bonds5

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 19474042) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID19474042
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cnn(C)c3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O4/c1-12-5-6-13(2)19(7-12)28-17-9-15(8-16(10-17)24(26)27)22-20(25)18-11-21-23(4)14(18)3/h5-11H,1-4H3,(H,22,25)
InChIKeyCVRLATGVSZKBLV-UHFFFAOYSA-N
XLogP4.30
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.30
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

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440712
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414590
4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496221
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19475620
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557539
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
CID 19475871
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449429
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455886

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide (CID 19474042) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3cnn(C)c3C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is CVRLATGVSZKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-5-6-13(2)19(7-12)28-17-9-15(8-16(10-17)24(26)27)22-20(25)18-11-21-23(4)14(18)3/h5-11H,1-4H3,(H,22,25).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 19474042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).