N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide

C21H18ClN7O2 — CID 70656419

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cnn(C)c2)on1
InChIInChI=1S/C21H18ClN7O2/c1-13(25-21(30)19-8-20(31-27-19)16-10-24-28(2)12-16)11-29-6-5-18(26-29)14-3-4-15(9-23)17(22)7-14/h3-8,10,12-13H,11H2,1-2H3,(H,25,30)/t13-/m0/s1
InChIKeyJABLCNRHOWBELP-ZDUSSCGKSA-N
MW435.88 g/mol
LogP3.28
Rot. Bonds6

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide (PubChem CID 70656419) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
PubChem CID70656419
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cnn(C)c2)on1
InChIInChI=1S/C21H18ClN7O2/c1-13(25-21(30)19-8-20(31-27-19)16-10-24-28(2)12-16)11-29-6-5-18(26-29)14-3-4-15(9-23)17(22)7-14/h3-8,10,12-13H,11H2,1-2H3,(H,25,30)/t13-/m0/s1
InChIKeyJABLCNRHOWBELP-ZDUSSCGKSA-N
XLogP3.28
TPSA114.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide (CID 70656419) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cnn(C)c2)on1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is JABLCNRHOWBELP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-13(25-21(30)19-8-20(31-27-19)16-10-24-28(2)12-16)11-29-6-5-18(26-29)14-3-4-15(9-23)17(22)7-14/h3-8,10,12-13H,11H2,1-2H3,(H,25,30)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 435.88 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 70656419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).