N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine

C16H22ClN3O — CID 66242004

IUPACN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCCn1nc(C)c(Cl)c1CNC(C)c1ccc(OC)cc1
InChIInChI=1S/C16H22ClN3O/c1-5-20-15(16(17)12(3)19-20)10-18-11(2)13-6-8-14(21-4)9-7-13/h6-9,11,18H,5,10H2,1-4H3
InChIKeySMFQLGMGIDYPFR-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.72
Rot. Bonds6

About N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine

N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine (PubChem CID 66242004) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine
PubChem CID66242004
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCCn1nc(C)c(Cl)c1CNC(C)c1ccc(OC)cc1
InChIInChI=1S/C16H22ClN3O/c1-5-20-15(16(17)12(3)19-20)10-18-11(2)13-6-8-14(21-4)9-7-13/h6-9,11,18H,5,10H2,1-4H3
InChIKeySMFQLGMGIDYPFR-UHFFFAOYSA-N
XLogP3.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylpyrazol-3-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115762173
(1R)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359395
1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
CID 106353832
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81352561
N-[(2,6-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66241780
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347811
N-[(3-ethylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66244272
(1R)-1-(4-methoxyphenyl)-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 81367471
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
(1S)-1-[4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-1-amine
CID 79025747
N-[(3,5-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 62050092
(1R)-1-(4-methoxyphenyl)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042566

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine (CID 66242004) is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine is CCn1nc(C)c(Cl)c1CNC(C)c1ccc(OC)cc1.
What is the InChIKey of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The InChIKey is SMFQLGMGIDYPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-20-15(16(17)12(3)19-20)10-18-11(2)13-6-8-14(21-4)9-7-13/h6-9,11,18H,5,10H2,1-4H3.
What are the key properties of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine has a molecular weight of 307.83 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 66242004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).