(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide

C21H22ClN3O3 — CID 35579932

IUPAC(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCOc1ccc(Cn2nccc2NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C21H22ClN3O3/c1-14-12-18(8-9-19(14)22)28-15(2)21(26)24-20-10-11-23-25(20)13-16-4-6-17(27-3)7-5-16/h4-12,15H,13H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyBGFPXFCVLPEJJE-HNNXBMFYSA-N
MW399.88 g/mol
LogP4.31
Rot. Bonds7

About (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide

(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 35579932) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID35579932
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCOc1ccc(Cn2nccc2NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C21H22ClN3O3/c1-14-12-18(8-9-19(14)22)28-15(2)21(26)24-20-10-11-23-25(20)13-16-4-6-17(27-3)7-5-16/h4-12,15H,13H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyBGFPXFCVLPEJJE-HNNXBMFYSA-N
XLogP4.31
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-benzylpyrazol-3-yl)-2-(4-chloro-3-methylphenoxy)propanamide
CID 35576672
(2S)-2-(4-fluorophenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide
CID 35579924
(2R)-2-(4-chloro-3-methylphenoxy)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide
CID 35673332
2-(4-fluorophenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 51064444
(2R)-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-fluorophenoxy)propanamide
CID 26725935
(2S)-N-(2-benzylpyrazol-3-yl)-2-phenoxypropanamide
CID 30804831
N-(2-benzylpyrazol-3-yl)-2-(3,5-dimethylphenoxy)propanamide
CID 45155186
5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35767540
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 890913
(2R)-2-(4-acetylphenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 31976291
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-(4-methylphenoxy)propanamide
CID 51248503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide (CID 35579932) is (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide is COc1ccc(Cn2nccc2NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is BGFPXFCVLPEJJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14-12-18(8-9-19(14)22)28-15(2)21(26)24-20-10-11-23-25(20)13-16-4-6-17(27-3)7-5-16/h4-12,15H,13H2,1-3H3,(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide?
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 399.88 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 35579932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).