N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine

C21H25FN4O — CID 56758133

IUPACN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCN2CCCC2)o1
InChIInChI=1S/C21H25FN4O/c1-16-7-8-20(27-16)21-17(14-23-9-12-25-10-2-3-11-25)15-26(24-21)19-6-4-5-18(22)13-19/h4-8,13,15,23H,2-3,9-12,14H2,1H3
InChIKeyYQFDQBGCKYHJTK-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.77
Rot. Bonds7

About N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine

N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 56758133) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID56758133
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC NameN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCN2CCCC2)o1
InChIInChI=1S/C21H25FN4O/c1-16-7-8-20(27-16)21-17(14-23-9-12-25-10-2-3-11-25)15-26(24-21)19-6-4-5-18(22)13-19/h4-8,13,15,23H,2-3,9-12,14H2,1H3
InChIKeyYQFDQBGCKYHJTK-UHFFFAOYSA-N
XLogP3.77
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-Methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818637
3-[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 876610
3-(2-furyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977044
3,5-dimethyl 4-[3-(furan-2-yl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 980133
4-[Benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
CID 2121573
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2121904
isopropyl 3-(2-furyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2200688
3-(5-Methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 2412347
3-benzyl-2-[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2873894
diethyl 4-[3-(2-furyl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2891841
N-[(E)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 6899793
N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]propan-2-amine
CID 16187303

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine (CID 56758133) is N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine is Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCN2CCCC2)o1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is YQFDQBGCKYHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-16-7-8-20(27-16)21-17(14-23-9-12-25-10-2-3-11-25)15-26(24-21)19-6-4-5-18(22)13-19/h4-8,13,15,23H,2-3,9-12,14H2,1H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 368.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 56758133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).