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

C28H40FN5O — CID 42690455

IUPACN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccc(C)o1)C(C)C
InChIInChI=1S/C28H40FN5O/c1-6-9-27-26(20-33(21(3)4)19-25-13-12-22(5)35-25)28(32-16-14-31(7-2)15-17-32)34(30-27)24-11-8-10-23(29)18-24/h8,10-13,18,21H,6-7,9,14-17,19-20H2,1-5H3
InChIKeySHXYCOCVIPTWSM-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.42
Rot. Bonds10

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

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine (PubChem CID 42690455) has the molecular formula C28H40FN5O and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine
PubChem CID42690455
Molecular FormulaC28H40FN5O
Molecular Weight481.66 g/mol
Exact Mass481.32
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccc(C)o1)C(C)C
InChIInChI=1S/C28H40FN5O/c1-6-9-27-26(20-33(21(3)4)19-25-13-12-22(5)35-25)28(32-16-14-31(7-2)15-17-32)34(30-27)24-11-8-10-23(29)18-24/h8,10-13,18,21H,6-7,9,14-17,19-20H2,1-5H3
InChIKeySHXYCOCVIPTWSM-UHFFFAOYSA-N
XLogP5.42
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine with MolForge

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Related Compounds

2-{4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol
CID 16189790
3-tert-Butyl-5-{[(furan-2-ylmethyl)-amino]-methyl}-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135450638
1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 47052518
2-methyl-4-[(5-methylfuran-2-yl)methyl]-3-(2-phenylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 134808234
2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-7-yl]-N-(furan-2-ylmethyl)acetamide
CID 20944165
(E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide
CID 1056796
N-(1,3-Diphenyl-1H-pyrazol-5-YL)-2-[1-(3-fluorophenyl)-N-[(furan-2-YL)methyl]formamido]acetamide
CID 1060752
Ethyl 3-[({[1-(4-fluorophenyl)-3-phenyl-1H-pyrazol-5-YL]carbamoyl}methyl)[(furan-2-YL)methyl]carbamoyl]propanoate
CID 4304446
1-(2-Fluorophenyl)-4-[2-(furan-2-YL)-5-methyl-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]piperazine
CID 20961739
1-(4-Fluorophenyl)-4-[2-(furan-2-YL)-5-methyl-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]piperazine
CID 20961777
1-[4-(2,5-Dimethyl-1H-pyrrol-1-YL)-3-methyl-1-phenyl-1H-pyrazol-5-YL]-N-[(5-methylfuran-2-YL)methyl]piperidine-4-carboxamide
CID 22581096
N-(3-cyclopentyl-1-phenylpyrazol-5-yl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 36133237

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine (CID 42690455) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine is CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(Cc1ccc(C)o1)C(C)C.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine?
The InChIKey is SHXYCOCVIPTWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN5O/c1-6-9-27-26(20-33(21(3)4)19-25-13-12-22(5)35-25)28(32-16-14-31(7-2)15-17-32)34(30-27)24-11-8-10-23(29)18-24/h8,10-13,18,21H,6-7,9,14-17,19-20H2,1-5H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine has a molecular weight of 481.66 g/mol, XLogP of 5.42, 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-[(5-methylfuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 42690455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).