(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide

C21H23ClN4O2 — CID 40812110

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H23ClN4O2/c1-15(21(27)25-19-12-18(22)8-9-20(19)28-2)23-13-16-6-3-4-7-17(16)14-26-11-5-10-24-26/h3-12,15,23H,13-14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyVYQRTNKXGXOWJS-HNNXBMFYSA-N
MW398.89 g/mol
LogP3.71
Rot. Bonds8

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide (PubChem CID 40812110) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide
PubChem CID40812110
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H23ClN4O2/c1-15(21(27)25-19-12-18(22)8-9-20(19)28-2)23-13-16-6-3-4-7-17(16)14-26-11-5-10-24-26/h3-12,15,23H,13-14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyVYQRTNKXGXOWJS-HNNXBMFYSA-N
XLogP3.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-ethylanilino)propanamide
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[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
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(2R)-N-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)butanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide (CID 40812110) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)NCc1ccccc1Cn1cccn1.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide?
The InChIKey is VYQRTNKXGXOWJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-15(21(27)25-19-12-18(22)8-9-20(19)28-2)23-13-16-6-3-4-7-17(16)14-26-11-5-10-24-26/h3-12,15,23H,13-14H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide has a molecular weight of 398.89 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]propanamide is sourced from PubChem (CID 40812110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).