N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

C20H19ClFN5O3 — CID 67173613

IUPACN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)(C)O)on1
InChIInChI=1S/C20H19ClFN5O3/c1-11(24-19(28)17-8-18(30-26-17)20(2,3)29)10-27-5-4-16(25-27)12-6-14(21)13(9-23)15(22)7-12/h4-8,11,29H,10H2,1-3H3,(H,24,28)
InChIKeyAAIOMGQHRIETTG-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.25
Rot. Bonds6

About N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 67173613) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID67173613
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC NameN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)(C)O)on1
InChIInChI=1S/C20H19ClFN5O3/c1-11(24-19(28)17-8-18(30-26-17)20(2,3)29)10-27-5-4-16(25-27)12-6-14(21)13(9-23)15(22)7-12/h4-8,11,29H,10H2,1-3H3,(H,24,28)
InChIKeyAAIOMGQHRIETTG-UHFFFAOYSA-N
XLogP3.25
TPSA116.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide (CID 67173613) is N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide is CC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)(C)O)on1.
What is the InChIKey of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is AAIOMGQHRIETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-11(24-19(28)17-8-18(30-26-17)20(2,3)29)10-27-5-4-16(25-27)12-6-14(21)13(9-23)15(22)7-12/h4-8,11,29H,10H2,1-3H3,(H,24,28).
What are the key properties of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 431.86 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67173613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).