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

C34H34N4O4 — CID 19473746

IUPAC3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C34H34N4O4/c1-21-8-9-22(2)31(10-21)42-29-15-26(14-28(16-29)38(40)41)35-33(39)30-20-37(27-6-4-3-5-7-27)36-32(30)34-17-23-11-24(18-34)13-25(12-23)19-34/h3-10,14-16,20,23-25H,11-13,17-19H2,1-2H3,(H,35,39)
InChIKeyOYSNAHOSZTWSPI-UHFFFAOYSA-N
MW562.67 g/mol
LogP7.91
Rot. Bonds7

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

3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19473746) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID19473746
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C34H34N4O4/c1-21-8-9-22(2)31(10-21)42-29-15-26(14-28(16-29)38(40)41)35-33(39)30-20-37(27-6-4-3-5-7-27)36-32(30)34-17-23-11-24(18-34)13-25(12-23)19-34/h3-10,14-16,20,23-25H,11-13,17-19H2,1-2H3,(H,35,39)
InChIKeyOYSNAHOSZTWSPI-UHFFFAOYSA-N
XLogP7.91
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.91
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

3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281315
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414590
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]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558146
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557539

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide (CID 19473746) is 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is OYSNAHOSZTWSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-21-8-9-22(2)31(10-21)42-29-15-26(14-28(16-29)38(40)41)35-33(39)30-20-37(27-6-4-3-5-7-27)36-32(30)34-17-23-11-24(18-34)13-25(12-23)19-34/h3-10,14-16,20,23-25H,11-13,17-19H2,1-2H3,(H,35,39).
What are the key properties of 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).