2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide

C20H25Cl2N3O2 — CID 97263438

IUPAC2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(C)c(C)c1CNC(=O)C(C)(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C20H25Cl2N3O2/c1-12-16(13(2)25(5)24-12)11-23-18(26)19(3,4)27-15-8-6-14(7-9-15)17-10-20(17,21)22/h6-9,17H,10-11H2,1-5H3,(H,23,26)/t17-/m1/s1
InChIKeyWXJILTXGPJYXTC-QGZVFWFLSA-N
MW410.35 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide

2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide (PubChem CID 97263438) has the molecular formula C20H25Cl2N3O2 and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
PubChem CID97263438
Molecular FormulaC20H25Cl2N3O2
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Name2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(C)c(C)c1CNC(=O)C(C)(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C20H25Cl2N3O2/c1-12-16(13(2)25(5)24-12)11-23-18(26)19(3,4)27-15-8-6-14(7-9-15)17-10-20(17,21)22/h6-9,17H,10-11H2,1-5H3,(H,23,26)/t17-/m1/s1
InChIKeyWXJILTXGPJYXTC-QGZVFWFLSA-N
XLogP4.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide (CID 97263438) is 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide is Cc1nn(C)c(C)c1CNC(=O)C(C)(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1.
What is the InChIKey of 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The InChIKey is WXJILTXGPJYXTC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2/c1-12-16(13(2)25(5)24-12)11-23-18(26)19(3,4)27-15-8-6-14(7-9-15)17-10-20(17,21)22/h6-9,17H,10-11H2,1-5H3,(H,23,26)/t17-/m1/s1.
What are the key properties of 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide has a molecular weight of 410.35 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 97263438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).