N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine

C13H18ClN3O — CID 62446935

IUPACN-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine
SMILESCCNCc1occc1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C13H18ClN3O/c1-4-15-7-12-11(5-6-18-12)8-17-10(3)13(14)9(2)16-17/h5-6,15H,4,7-8H2,1-3H3
InChIKeyBMSIJBUYXNFBEP-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.90
Rot. Bonds5

About N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine

N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine (PubChem CID 62446935) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine
PubChem CID62446935
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine
SMILESCCNCc1occc1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C13H18ClN3O/c1-4-15-7-12-11(5-6-18-12)8-17-10(3)13(14)9(2)16-17/h5-6,15H,4,7-8H2,1-3H3
InChIKeyBMSIJBUYXNFBEP-UHFFFAOYSA-N
XLogP2.90
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 62449379
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 62447871
2-methyl-N-[[2-[(3,4,5-trimethylpyrazol-1-yl)methyl]furan-3-yl]methyl]propan-2-amine
CID 62443304
N-[[3-[(4,5-dimethylimidazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 62442166
N-[[3-(diethylaminomethyl)furan-2-yl]methyl]ethanamine
CID 62438666
N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 55072879
N-[[3-(2-methylpropyl)furan-2-yl]methyl]ethanamine
CID 106887200
[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62129875
N-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)furan-2-yl]methyl]ethanamine
CID 64579842
N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62446746
N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107557706
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine (CID 62446935) is N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine is CCNCc1occc1Cn1nc(C)c(Cl)c1C.
What is the InChIKey of N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine?
The InChIKey is BMSIJBUYXNFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-4-15-7-12-11(5-6-18-12)8-17-10(3)13(14)9(2)16-17/h5-6,15H,4,7-8H2,1-3H3.
What are the key properties of N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine?
N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine has a molecular weight of 267.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 62446935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).