(1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine

C20H20ClN3O2 — CID 25312272

IUPAC(1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCc1c([C@H](C)NCc2cc3c(cc2Cl)OCO3)cnn1-c1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-13(17-11-23-24(14(17)2)16-6-4-3-5-7-16)22-10-15-8-19-20(9-18(15)21)26-12-25-19/h3-9,11,13,22H,10,12H2,1-2H3/t13-/m0/s1
InChIKeyKENXBRKRILOGCG-ZDUSSCGKSA-N
MW369.85 g/mol
LogP4.41
Rot. Bonds5

About (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine

(1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine (PubChem CID 25312272) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
PubChem CID25312272
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCc1c([C@H](C)NCc2cc3c(cc2Cl)OCO3)cnn1-c1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-13(17-11-23-24(14(17)2)16-6-4-3-5-7-16)22-10-15-8-19-20(9-18(15)21)26-12-25-19/h3-9,11,13,22H,10,12H2,1-2H3/t13-/m0/s1
InChIKeyKENXBRKRILOGCG-ZDUSSCGKSA-N
XLogP4.41
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 51902743
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 42393773
(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 25384796
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 45226568
(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(2-naphthalen-1-ylpyrimidin-5-yl)methyl]ethanamine
CID 42592797
N-[(3-cyclopentyloxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 45215958
1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(1-pyridin-3-ylpyrrol-2-yl)methyl]ethanamine
CID 45214362
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
CID 42891854
(1S)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 42460983
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 94823192
(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25299151
2-chloro-4-[[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]methyl]phenol
CID 45200316

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine (CID 25312272) is (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine is Cc1c([C@H](C)NCc2cc3c(cc2Cl)OCO3)cnn1-c1ccccc1.
What is the InChIKey of (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The InChIKey is KENXBRKRILOGCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13(17-11-23-24(14(17)2)16-6-4-3-5-7-16)22-10-15-8-19-20(9-18(15)21)26-12-25-19/h3-9,11,13,22H,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
(1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine has a molecular weight of 369.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 25312272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).