1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide

C23H29Cl2N3O — CID 98401902

IUPAC1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C23H29Cl2N3O/c1-13-20(14(2)28(27-13)12-16-17(24)7-6-8-18(16)25)21(29)26-19-11-15-9-10-23(19,5)22(15,3)4/h6-8,15,19H,9-12H2,1-5H3,(H,26,29)/t15-,19+,23-/m0/s1
InChIKeyUVWGKYLODFTVNF-YWBKXGLFSA-N
MW434.41 g/mol
LogP5.80
Rot. Bonds4

About 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide

1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide (PubChem CID 98401902) has the molecular formula C23H29Cl2N3O and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide
PubChem CID98401902
Molecular FormulaC23H29Cl2N3O
Molecular Weight434.41 g/mol
Exact Mass433.17
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C23H29Cl2N3O/c1-13-20(14(2)28(27-13)12-16-17(24)7-6-8-18(16)25)21(29)26-19-11-15-9-10-23(19,5)22(15,3)4/h6-8,15,19H,9-12H2,1-5H3,(H,26,29)/t15-,19+,23-/m0/s1
InChIKeyUVWGKYLODFTVNF-YWBKXGLFSA-N
XLogP5.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
6-chloro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazine-2-carboxamide
CID 103187278
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
3-formamido-2-hydroxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 90024528
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 18100982
4-methoxy-1-phenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide
CID 55381308
N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 5237780
N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoxaline-2-carboxamide
CID 22956895
N-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43410533
2-(3-aminophenyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 62499999
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98311796
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide (CID 98401902) is 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide?
The InChIKey is UVWGKYLODFTVNF-YWBKXGLFSA-N. The full InChI is InChI=1S/C23H29Cl2N3O/c1-13-20(14(2)28(27-13)12-16-17(24)7-6-8-18(16)25)21(29)26-19-11-15-9-10-23(19,5)22(15,3)4/h6-8,15,19H,9-12H2,1-5H3,(H,26,29)/t15-,19+,23-/m0/s1.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide?
1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide is sourced from PubChem (CID 98401902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).