N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine

C22H27FN4O — CID 47009029

IUPACN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H27FN4O/c1-16-20(17(2)27(25-16)19-9-7-18(23)8-10-19)14-24-15-21(22-6-5-13-28-22)26-11-3-4-12-26/h5-10,13,21,24H,3-4,11-12,14-15H2,1-2H3
InChIKeyJTJDGMPCTMUFSP-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.15
Rot. Bonds7

About N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine

N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine (PubChem CID 47009029) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
PubChem CID47009029
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H27FN4O/c1-16-20(17(2)27(25-16)19-9-7-18(23)8-10-19)14-24-15-21(22-6-5-13-28-22)26-11-3-4-12-26/h5-10,13,21,24H,3-4,11-12,14-15H2,1-2H3
InChIKeyJTJDGMPCTMUFSP-UHFFFAOYSA-N
XLogP4.15
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008544
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47814711
N'-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86907070
(2R)-2-(furan-2-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 93257792
2-(furan-2-yl)-N-[(4-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43181232
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3,3-dimethylbutan-2-ol
CID 111119123
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 64539505
(2S)-2-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 9453091
2-(azepan-1-yl)-N-ethyl-2-(furan-2-yl)ethanamine
CID 22692497
[2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626637
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylpropan-1-amine
CID 83380875
(2R)-2-(furan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 51627380

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine (CID 47009029) is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine is Cc1nn(-c2ccc(F)cc2)c(C)c1CNCC(c1ccco1)N1CCCC1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is JTJDGMPCTMUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-16-20(17(2)27(25-16)19-9-7-18(23)8-10-19)14-24-15-21(22-6-5-13-28-22)26-11-3-4-12-26/h5-10,13,21,24H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine?
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 382.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 47009029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).