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

C20H16ClFN4O — CID 155566993

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccccc1F
InChIInChI=1S/C20H16ClFN4O/c1-13(24-20(27)16-4-2-3-5-18(16)22)12-26-9-8-19(25-26)14-6-7-15(11-23)17(21)10-14/h2-10,13H,12H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyDJWISGGNLZDEDP-ZDUSSCGKSA-N
MW382.83 g/mol
LogP4.03
Rot. Bonds5

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide (PubChem CID 155566993) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide
PubChem CID155566993
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccccc1F
InChIInChI=1S/C20H16ClFN4O/c1-13(24-20(27)16-4-2-3-5-18(16)22)12-26-9-8-19(25-26)14-6-7-15(11-23)17(21)10-14/h2-10,13H,12H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyDJWISGGNLZDEDP-ZDUSSCGKSA-N
XLogP4.03
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide (CID 155566993) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccccc1F.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide?
The InChIKey is DJWISGGNLZDEDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-13(24-20(27)16-4-2-3-5-18(16)22)12-26-9-8-19(25-26)14-6-7-15(11-23)17(21)10-14/h2-10,13H,12H2,1H3,(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-fluorobenzamide has a molecular weight of 382.83 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-fluorobenzamide is sourced from PubChem (CID 155566993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).