N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide

C20H26ClN3O — CID 46978293

IUPACN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide
SMILESCc1cc(C)n(C(C(=O)NCC2(c3ccccc3Cl)CC2)C(C)C)n1
InChIInChI=1S/C20H26ClN3O/c1-13(2)18(24-15(4)11-14(3)23-24)19(25)22-12-20(9-10-20)16-7-5-6-8-17(16)21/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyLRSVALMKGJPROA-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.20
Rot. Bonds6

About N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide

N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide (PubChem CID 46978293) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide
PubChem CID46978293
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC NameN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide
SMILESCc1cc(C)n(C(C(=O)NCC2(c3ccccc3Cl)CC2)C(C)C)n1
InChIInChI=1S/C20H26ClN3O/c1-13(2)18(24-15(4)11-14(3)23-24)19(25)22-12-20(9-10-20)16-7-5-6-8-17(16)21/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyLRSVALMKGJPROA-UHFFFAOYSA-N
XLogP4.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide?
The IUPAC name of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide (CID 46978293) is N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide.
What is the SMILES notation for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide?
The canonical SMILES for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide is Cc1cc(C)n(C(C(=O)NCC2(c3ccccc3Cl)CC2)C(C)C)n1.
What is the InChIKey of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide?
The InChIKey is LRSVALMKGJPROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-13(2)18(24-15(4)11-14(3)23-24)19(25)22-12-20(9-10-20)16-7-5-6-8-17(16)21/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,22,25).
What are the key properties of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide?
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide has a molecular weight of 359.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanamide is sourced from PubChem (CID 46978293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).