N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine

C17H18ClN3O2 — CID 126456922

IUPACN-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
SMILESCCOc1ccc(-c2[nH]ncc2CNCc2ccco2)cc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-2-22-16-6-5-12(8-15(16)18)17-13(10-20-21-17)9-19-11-14-4-3-7-23-14/h3-8,10,19H,2,9,11H2,1H3,(H,20,21)
InChIKeyDLASZVQXLIGQMK-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.01
Rot. Bonds7

About N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine

N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine (PubChem CID 126456922) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
PubChem CID126456922
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC NameN-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
SMILESCCOc1ccc(-c2[nH]ncc2CNCc2ccco2)cc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-2-22-16-6-5-12(8-15(16)18)17-13(10-20-21-17)9-19-11-14-4-3-7-23-14/h3-8,10,19H,2,9,11H2,1H3,(H,20,21)
InChIKeyDLASZVQXLIGQMK-UHFFFAOYSA-N
XLogP4.01
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine with MolForge

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Related Compounds

1-(furan-2-yl)-N-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 126456916
5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 976021
1-(2-ethoxyphenyl)-N-(furan-2-ylmethyl)methanamine
CID 795886
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17158546
N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484850
5-(3-chloro-4-ethoxyphenyl)-N-methyl-1H-pyrazol-3-amine
CID 116827239
5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 154854498
5-(3-chloro-4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824226
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(furan-2-yl)methanamine
CID 66533189
1-[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
CID 79484904
N-[(2-ethoxynaphthalen-1-yl)methyl]-1-(furan-2-yl)methanamine
CID 4723209
1-(5-methylfuran-2-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 62524526

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
The IUPAC name of N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine (CID 126456922) is N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine.
What is the SMILES notation for N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
The canonical SMILES for N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine is CCOc1ccc(-c2[nH]ncc2CNCc2ccco2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
The InChIKey is DLASZVQXLIGQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-2-22-16-6-5-12(8-15(16)18)17-13(10-20-21-17)9-19-11-14-4-3-7-23-14/h3-8,10,19H,2,9,11H2,1H3,(H,20,21).
What are the key properties of N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine has a molecular weight of 331.80 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine is sourced from PubChem (CID 126456922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).