(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine

C23H24ClN5O — CID 42525871

IUPAC(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2ncc([C@H](C)NCc3cnn(-c4ccc(Cl)cc4)c3)c2C)cc1
InChIInChI=1S/C23H24ClN5O/c1-16(23-14-27-29(17(23)2)21-8-10-22(30-3)11-9-21)25-12-18-13-26-28(15-18)20-6-4-19(24)5-7-20/h4-11,13-16,25H,12H2,1-3H3/t16-/m0/s1
InChIKeyKGJDHRDBDHHBOG-INIZCTEOSA-N
MW421.93 g/mol
LogP4.88
Rot. Bonds7

About (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine

(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 42525871) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID42525871
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2ncc([C@H](C)NCc3cnn(-c4ccc(Cl)cc4)c3)c2C)cc1
InChIInChI=1S/C23H24ClN5O/c1-16(23-14-27-29(17(23)2)21-8-10-22(30-3)11-9-21)25-12-18-13-26-28(15-18)20-6-4-19(24)5-7-20/h4-11,13-16,25H,12H2,1-3H3/t16-/m0/s1
InChIKeyKGJDHRDBDHHBOG-INIZCTEOSA-N
XLogP4.88
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42525869
(1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25277206
5-[[[(1R)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 42119173
(1R)-N-(1H-indol-2-ylmethyl)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 31134134
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 45205680
(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-pyridin-2-ylethanamine
CID 94193067
(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 51902743
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
(1S)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 42460983
2-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-methoxybenzamide
CID 86968645
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
2-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine
CID 82285171

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine (CID 42525871) is (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine is COc1ccc(-n2ncc([C@H](C)NCc3cnn(-c4ccc(Cl)cc4)c3)c2C)cc1.
What is the InChIKey of (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is KGJDHRDBDHHBOG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24ClN5O/c1-16(23-14-27-29(17(23)2)21-8-10-22(30-3)11-9-21)25-12-18-13-26-28(15-18)20-6-4-19(24)5-7-20/h4-11,13-16,25H,12H2,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 421.93 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 42525871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).