2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde

C19H25Cl2F2N3O — CID 142107311

IUPAC2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde
SMILESCCc1nn(CCNC)c(CC)c1Cc1cc(Cl)cc(Cl)c1.O=CC(F)F
InChIInChI=1S/C17H23Cl2N3.C2H2F2O/c1-4-16-15(10-12-8-13(18)11-14(19)9-12)17(5-2)22(21-16)7-6-20-3;3-2(4)1-5/h8-9,11,20H,4-7,10H2,1-3H3;1-2H
InChIKeyLSINYDTURKMNHE-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.58
Rot. Bonds8

About 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde

2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde (PubChem CID 142107311) has the molecular formula C19H25Cl2F2N3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde.

Molecular Properties

Compound Name2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde
PubChem CID142107311
Molecular FormulaC19H25Cl2F2N3O
Molecular Weight420.33 g/mol
Exact Mass419.13
IUPAC Name2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde
SMILESCCc1nn(CCNC)c(CC)c1Cc1cc(Cl)cc(Cl)c1.O=CC(F)F
InChIInChI=1S/C17H23Cl2N3.C2H2F2O/c1-4-16-15(10-12-8-13(18)11-14(19)9-12)17(5-2)22(21-16)7-6-20-3;3-2(4)1-5/h8-9,11,20H,4-7,10H2,1-3H3;1-2H
InChIKeyLSINYDTURKMNHE-UHFFFAOYSA-N
XLogP4.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde?
The IUPAC name of 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde (CID 142107311) is 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde.
What is the SMILES notation for 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde?
The canonical SMILES for 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde is CCc1nn(CCNC)c(CC)c1Cc1cc(Cl)cc(Cl)c1.O=CC(F)F.
What is the InChIKey of 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde?
The InChIKey is LSINYDTURKMNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3.C2H2F2O/c1-4-16-15(10-12-8-13(18)11-14(19)9-12)17(5-2)22(21-16)7-6-20-3;3-2(4)1-5/h8-9,11,20H,4-7,10H2,1-3H3;1-2H.
What are the key properties of 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde?
2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde has a molecular weight of 420.33 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dichlorophenyl)methyl]-3,5-diethylpyrazol-1-yl]-N-methylethanamine;2,2-difluoroacetaldehyde is sourced from PubChem (CID 142107311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).