N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

C22H22FN5O — CID 42158119

IUPACN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNCCn2cccn2)c(F)c1
InChIInChI=1S/C22H22FN5O/c1-29-19-8-9-20(21(23)14-19)22-17(15-24-11-13-27-12-5-10-25-27)16-28(26-22)18-6-3-2-4-7-18/h2-10,12,14,16,24H,11,13,15H2,1H3
InChIKeyYSYZJUYGPUWGGU-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.67
Rot. Bonds8

About N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 42158119) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID42158119
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNCCn2cccn2)c(F)c1
InChIInChI=1S/C22H22FN5O/c1-29-19-8-9-20(21(23)14-19)22-17(15-24-11-13-27-12-5-10-25-27)16-28(26-22)18-6-3-2-4-7-18/h2-10,12,14,16,24H,11,13,15H2,1H3
InChIKeyYSYZJUYGPUWGGU-UHFFFAOYSA-N
XLogP3.67
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 26402492
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070547
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-5-yl)methanamine
CID 25367281
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-phenylethanamine
CID 4792477
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 26331494
3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
CID 45210363
4-[1-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperidin-4-yl]morpholine
CID 29258599
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine
CID 25454592
N-[[3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-phenylmethanamine
CID 1290486
N-[[5-methoxy-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491744
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
CID 45192107
1-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 18227355

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (CID 42158119) is N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is COc1ccc(-c2nn(-c3ccccc3)cc2CNCCn2cccn2)c(F)c1.
What is the InChIKey of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is YSYZJUYGPUWGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-29-19-8-9-20(21(23)14-19)22-17(15-24-11-13-27-12-5-10-25-27)16-28(26-22)18-6-3-2-4-7-18/h2-10,12,14,16,24H,11,13,15H2,1H3.
What are the key properties of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 391.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 42158119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).