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

C27H38FN5O — CID 42690454

IUPACN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccoc1)C(C)C
InChIInChI=1S/C27H38FN5O/c1-5-8-26-25(19-32(21(3)4)18-22-11-16-34-20-22)27(31-14-12-30(6-2)13-15-31)33(29-26)24-10-7-9-23(28)17-24/h7,9-11,16-17,20-21H,5-6,8,12-15,18-19H2,1-4H3
InChIKeyADPVJIQPZLNNFU-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-3-ylmethyl)propan-2-amine

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine (PubChem CID 42690454) 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-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine
PubChem CID42690454
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-3-ylmethyl)propan-2-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccoc1)C(C)C
InChIInChI=1S/C27H38FN5O/c1-5-8-26-25(19-32(21(3)4)18-22-11-16-34-20-22)27(31-14-12-30(6-2)13-15-31)33(29-26)24-10-7-9-23(28)17-24/h7,9-11,16-17,20-21H,5-6,8,12-15,18-19H2,1-4H3
InChIKeyADPVJIQPZLNNFU-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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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-3-ylmethyl)propan-2-amine?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine (CID 42690454) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-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-3-ylmethyl)propan-2-amine?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine is CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccoc1)C(C)C.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine?
The InChIKey is ADPVJIQPZLNNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O/c1-5-8-26-25(19-32(21(3)4)18-22-11-16-34-20-22)27(31-14-12-30(6-2)13-15-31)33(29-26)24-10-7-9-23(28)17-24/h7,9-11,16-17,20-21H,5-6,8,12-15,18-19H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-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-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 42690454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).