2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C20H27ClN4O4 — CID 97092811

IUPAC2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCOc1cc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc(Cl)c1OC
InChIInChI=1S/C20H27ClN4O4/c1-13-9-24(10-14(2)29-13)19(26)12-25-11-16(8-23-25)22-7-15-5-17(21)20(28-4)18(6-15)27-3/h5-6,8,11,13-14,22H,7,9-10,12H2,1-4H3/t13-,14-/m0/s1
InChIKeyXZTYVVPFHYEHEP-KBPBESRZSA-N
MW422.91 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 97092811) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID97092811
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCOc1cc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc(Cl)c1OC
InChIInChI=1S/C20H27ClN4O4/c1-13-9-24(10-14(2)29-13)19(26)12-25-11-16(8-23-25)22-7-15-5-17(21)20(28-4)18(6-15)27-3/h5-6,8,11,13-14,22H,7,9-10,12H2,1-4H3/t13-,14-/m0/s1
InChIKeyXZTYVVPFHYEHEP-KBPBESRZSA-N
XLogP2.80
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 43776973
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]piperidine-4-carboxamide;hydrochloride
CID 119333412
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 136527820
(2S)-2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
CID 119333433
1-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]cyclohexane-1-carboxamide
CID 119333431
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-methylpentanamide;hydrochloride
CID 119800873
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 119945711
N-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]cyclohexene-1-carboxamide
CID 124572592
N-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 96509334
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-phenylpropanamide;hydrochloride
CID 120593181
4-[[(1-ethylpyrazol-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 19625872

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 97092811) is 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is COc1cc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc(Cl)c1OC.
What is the InChIKey of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is XZTYVVPFHYEHEP-KBPBESRZSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-13-9-24(10-14(2)29-13)19(26)12-25-11-16(8-23-25)22-7-15-5-17(21)20(28-4)18(6-15)27-3/h5-6,8,11,13-14,22H,7,9-10,12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 422.91 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 97092811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).