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

C19H17ClFN5O3 — CID 66576368

IUPACN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide
SMILESCC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)on1
InChIInChI=1S/C19H17ClFN5O3/c1-10(23-19(28)17-7-18(11(2)27)29-25-17)9-26-4-3-16(24-26)12-5-14(20)13(8-22)15(21)6-12/h3-7,10-11,27H,9H2,1-2H3,(H,23,28)
InChIKeyRMCOQGLXCFKCGY-UHFFFAOYSA-N
MW417.83 g/mol
LogP3.07
Rot. Bonds6

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

N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide (PubChem CID 66576368) has the molecular formula C19H17ClFN5O3 and a molecular weight of 417.83 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide
PubChem CID66576368
Molecular FormulaC19H17ClFN5O3
Molecular Weight417.83 g/mol
Exact Mass417.10
IUPAC NameN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide
SMILESCC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)on1
InChIInChI=1S/C19H17ClFN5O3/c1-10(23-19(28)17-7-18(11(2)27)29-25-17)9-26-4-3-16(24-26)12-5-14(20)13(8-22)15(21)6-12/h3-7,10-11,27H,9H2,1-2H3,(H,23,28)
InChIKeyRMCOQGLXCFKCGY-UHFFFAOYSA-N
XLogP3.07
TPSA116.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 53.07
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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide (CID 66576368) is N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide is CC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc(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-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is RMCOQGLXCFKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3/c1-10(23-19(28)17-7-18(11(2)27)29-25-17)9-26-4-3-16(24-26)12-5-14(20)13(8-22)15(21)6-12/h3-7,10-11,27H,9H2,1-2H3,(H,23,28).
What are the key properties of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide?
N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 417.83 g/mol, XLogP of 3.07, 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-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66576368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).