N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide

C21H19ClN4O2 — CID 155523161

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cc1
InChIInChI=1S/C21H19ClN4O2/c1-14(24-21(27)15-5-7-18(28-2)8-6-15)13-26-10-9-20(25-26)16-3-4-17(12-23)19(22)11-16/h3-11,14H,13H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyXFZDHOGGJWXSJH-AWEZNQCLSA-N
MW394.86 g/mol
LogP3.90
Rot. Bonds6

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide (PubChem CID 155523161) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide
PubChem CID155523161
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cc1
InChIInChI=1S/C21H19ClN4O2/c1-14(24-21(27)15-5-7-18(28-2)8-6-15)13-26-10-9-20(25-26)16-3-4-17(12-23)19(22)11-16/h3-11,14H,13H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyXFZDHOGGJWXSJH-AWEZNQCLSA-N
XLogP3.90
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide (CID 155523161) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cc1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide?
The InChIKey is XFZDHOGGJWXSJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-14(24-21(27)15-5-7-18(28-2)8-6-15)13-26-10-9-20(25-26)16-3-4-17(12-23)19(22)11-16/h3-11,14H,13H2,1-2H3,(H,24,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide has a molecular weight of 394.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 155523161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).