N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine

C16H22ClN3O — CID 105047098

IUPACN-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(C)c1)c1c(OC)cnn1C
InChIInChI=1S/C16H22ClN3O/c1-5-8-18-15(12-6-7-13(17)11(2)9-12)16-14(21-4)10-19-20(16)3/h6-7,9-10,15,18H,5,8H2,1-4H3
InChIKeyOCXBIHCXOZEMLI-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.48
Rot. Bonds6

About N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine

N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine (PubChem CID 105047098) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
PubChem CID105047098
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(C)c1)c1c(OC)cnn1C
InChIInChI=1S/C16H22ClN3O/c1-5-8-18-15(12-6-7-13(17)11(2)9-12)16-14(21-4)10-19-20(16)3/h6-7,9-10,15,18H,5,8H2,1-4H3
InChIKeyOCXBIHCXOZEMLI-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047345
1-(4-chloro-3-methylphenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105047226
N-[(3-fluorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 114646330
1-(4-chloro-3-methylphenyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105048904
N-[(4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114646379
N-[(3-fluoro-4-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114647859
N-[(2-chloro-4-fluorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 114650305
N-[(3-chloro-4-pyridinyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105186345
N-[(1-ethyl-4-methoxypyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646984
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105053991
N-[(4-chloro-3-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105164640
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 105053912

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine (CID 105047098) is N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(C)c1)c1c(OC)cnn1C.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The InChIKey is OCXBIHCXOZEMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-8-18-15(12-6-7-13(17)11(2)9-12)16-14(21-4)10-19-20(16)3/h6-7,9-10,15,18H,5,8H2,1-4H3.
What are the key properties of N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine has a molecular weight of 307.83 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).