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

C23H22FN3OS — CID 45214268

IUPACN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)c2cccs2)c(F)c1
InChIInChI=1S/C23H22FN3OS/c1-16(22-9-6-12-29-22)25-14-17-15-27(18-7-4-3-5-8-18)26-23(17)20-11-10-19(28-2)13-21(20)24/h3-13,15-16,25H,14H2,1-2H3
InChIKeyADRMXSCFYITHSJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.60
Rot. Bonds7

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

N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine (PubChem CID 45214268) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine
PubChem CID45214268
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC NameN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)c2cccs2)c(F)c1
InChIInChI=1S/C23H22FN3OS/c1-16(22-9-6-12-29-22)25-14-17-15-27(18-7-4-3-5-8-18)26-23(17)20-11-10-19(28-2)13-21(20)24/h3-13,15-16,25H,14H2,1-2H3
InChIKeyADRMXSCFYITHSJ-UHFFFAOYSA-N
XLogP5.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
3-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-1-(2-thienyl)-2-propen-1-one
CID 5739268
N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine
CID 16188236
1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylmethyl)piperazine
CID 16189898
N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-thienyl)propan-2-amine
CID 16191181
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16192336
(E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 24979840
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 25162651
3-(4-fluorophenyl)-4-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57399423
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine
CID 75382757
4-[3-[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3658392
1-(5-(4-methoxyphenyl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl)ethanone
CID 16276866

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine (CID 45214268) is N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine is COc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)c2cccs2)c(F)c1.
What is the InChIKey of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine?
The InChIKey is ADRMXSCFYITHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-16(22-9-6-12-29-22)25-14-17-15-27(18-7-4-3-5-8-18)26-23(17)20-11-10-19(28-2)13-21(20)24/h3-13,15-16,25H,14H2,1-2H3.
What are the key properties of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine?
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine has a molecular weight of 407.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 45214268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).