N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine

C23H26F2N4O — CID 29219505

IUPACN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCN1CCOCC1
InChIInChI=1S/C23H26F2N4O/c1-17-4-2-3-5-20(17)23-18(15-26-8-9-28-10-12-30-13-11-28)16-29(27-23)22-7-6-19(24)14-21(22)25/h2-7,14,16,26H,8-13,15H2,1H3
InChIKeyOBUNXBCQMZCJTE-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.55
Rot. Bonds7

About N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine

N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine (PubChem CID 29219505) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine
PubChem CID29219505
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCN1CCOCC1
InChIInChI=1S/C23H26F2N4O/c1-17-4-2-3-5-20(17)23-18(15-26-8-9-28-10-12-30-13-11-28)16-29(27-23)22-7-6-19(24)14-21(22)25/h2-7,14,16,26H,8-13,15H2,1H3
InChIKeyOBUNXBCQMZCJTE-UHFFFAOYSA-N
XLogP3.55
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine (CID 29219505) is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine is Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCN1CCOCC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine?
The InChIKey is OBUNXBCQMZCJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O/c1-17-4-2-3-5-20(17)23-18(15-26-8-9-28-10-12-30-13-11-28)16-29(27-23)22-7-6-19(24)14-21(22)25/h2-7,14,16,26H,8-13,15H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine?
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine has a molecular weight of 412.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 29219505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).