N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide

C32H38ClN3O3 — CID 163852334

IUPACN-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCCCC3C4CC5CC(C4)CC3C5)c(C)c2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C32H38ClN3O3/c1-19-30(32(37)34-12-4-5-27-23-14-20-13-21(16-23)17-24(27)15-20)35-36(31(19)22-6-8-25(33)9-7-22)28-11-10-26(38-2)18-29(28)39-3/h6-11,18,20-21,23-24,27H,4-5,12-17H2,1-3H3,(H,34,37)
InChIKeyOVKMCJBHDFKYGE-UHFFFAOYSA-N
MW548.13 g/mol
LogP7.10
Rot. Bonds9

About N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide

N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 163852334) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide
PubChem CID163852334
Molecular FormulaC32H38ClN3O3
Molecular Weight548.13 g/mol
Exact Mass547.26
IUPAC NameN-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCCCC3C4CC5CC(C4)CC3C5)c(C)c2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C32H38ClN3O3/c1-19-30(32(37)34-12-4-5-27-23-14-20-13-21(16-23)17-24(27)15-20)35-36(31(19)22-6-8-25(33)9-7-22)28-11-10-26(38-2)18-29(28)39-3/h6-11,18,20-21,23-24,27H,4-5,12-17H2,1-3H3,(H,34,37)
InChIKeyOVKMCJBHDFKYGE-UHFFFAOYSA-N
XLogP7.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxamide
CID 163685336
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 163924024
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163427608
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 163820829
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699793
1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide
CID 118710164
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
3-(2-adamantyl)-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]propan-1-amine
CID 163624803
4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
CID 163728726

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide (CID 163852334) is N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide is COc1ccc(-n2nc(C(=O)NCCCC3C4CC5CC(C4)CC3C5)c(C)c2-c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is OVKMCJBHDFKYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-19-30(32(37)34-12-4-5-27-23-14-20-13-21(16-23)17-24(27)15-20)35-36(31(19)22-6-8-25(33)9-7-22)28-11-10-26(38-2)18-29(28)39-3/h6-11,18,20-21,23-24,27H,4-5,12-17H2,1-3H3,(H,34,37).
What are the key properties of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide?
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 548.13 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 163852334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).