N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine

C27H38FN5O — CID 42690447

IUPACN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccco1)C(C)C
InChIInChI=1S/C27H38FN5O/c1-5-9-26-25(20-32(21(3)4)19-24-12-8-17-34-24)27(31-15-13-30(6-2)14-16-31)33(29-26)23-11-7-10-22(28)18-23/h7-8,10-12,17-18,21H,5-6,9,13-16,19-20H2,1-4H3
InChIKeyRPNGEZCNCCBQRN-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.11
Rot. Bonds10

About N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine (PubChem CID 42690447) has the molecular formula C27H38FN5O and a molecular weight of 467.63 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine
PubChem CID42690447
Molecular FormulaC27H38FN5O
Molecular Weight467.63 g/mol
Exact Mass467.31
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccco1)C(C)C
InChIInChI=1S/C27H38FN5O/c1-5-9-26-25(20-32(21(3)4)19-24-12-8-17-34-24)27(31-15-13-30(6-2)14-16-31)33(29-26)23-11-7-10-22(28)18-23/h7-8,10-12,17-18,21H,5-6,9,13-16,19-20H2,1-4H3
InChIKeyRPNGEZCNCCBQRN-UHFFFAOYSA-N
XLogP5.11
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

{4-[2-(3-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 1434724
{4-[2-(3-Fluoro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 648347
5-p-Tolyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 649030
US10577360, Example 2
CID 138585124
2-{4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol
CID 16189790
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-6-phenylpyrimidin-4-amine
CID 7692538
3-tert-Butyl-5-{[(furan-2-ylmethyl)-amino]-methyl}-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135450638
5-(4-fluorophenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 651281
1-[1-(4-Fluorophenyl)-3-methyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]-4-(furan-2-carbonyl)piperazine
CID 20915570
N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 51104780
1-(furan-2-yl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 51104782
N-[(S)-1-[6-(o-fluorophenyl)-3-pyridazinyl]-3-pyrrolidinyl]-2-furamide
CID 97042277

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine (CID 42690447) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine is CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccco1)C(C)C.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine?
The InChIKey is RPNGEZCNCCBQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O/c1-5-9-26-25(20-32(21(3)4)19-24-12-8-17-34-24)27(31-15-13-30(6-2)14-16-31)33(29-26)23-11-7-10-22(28)18-23/h7-8,10-12,17-18,21H,5-6,9,13-16,19-20H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine has a molecular weight of 467.63 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)propan-2-amine is sourced from PubChem (CID 42690447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).