N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine

C22H26FN3 — CID 36872418

IUPACN-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine
SMILESCc1ccc(Cn2nc(C)c(CNCc3ccc(F)c(C)c3)c2C)cc1
InChIInChI=1S/C22H26FN3/c1-15-5-7-19(8-6-15)14-26-18(4)21(17(3)25-26)13-24-12-20-9-10-22(23)16(2)11-20/h5-11,24H,12-14H2,1-4H3
InChIKeyRLNIJCSVIZBHNV-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.59
Rot. Bonds6

About N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine

N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine (PubChem CID 36872418) has the molecular formula C22H26FN3 and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine
PubChem CID36872418
Molecular FormulaC22H26FN3
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC NameN-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine
SMILESCc1ccc(Cn2nc(C)c(CNCc3ccc(F)c(C)c3)c2C)cc1
InChIInChI=1S/C22H26FN3/c1-15-5-7-19(8-6-15)14-26-18(4)21(17(3)25-26)13-24-12-20-9-10-22(23)16(2)11-20/h5-11,24H,12-14H2,1-4H3
InChIKeyRLNIJCSVIZBHNV-UHFFFAOYSA-N
XLogP4.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 86809135
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 86776364
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
1-(4-fluoro-3-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884423
N-[[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 43647830
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
N-[[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 114930880
3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide
CID 86884435
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113338388
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 79224763

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The IUPAC name of N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine (CID 36872418) is N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine.
What is the SMILES notation for N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The canonical SMILES for N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine is Cc1ccc(Cn2nc(C)c(CNCc3ccc(F)c(C)c3)c2C)cc1.
What is the InChIKey of N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The InChIKey is RLNIJCSVIZBHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3/c1-15-5-7-19(8-6-15)14-26-18(4)21(17(3)25-26)13-24-12-20-9-10-22(23)16(2)11-20/h5-11,24H,12-14H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine has a molecular weight of 351.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine is sourced from PubChem (CID 36872418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).