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

C21H21ClFN5O3 — CID 66576288

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)no1
InChIInChI=1S/C21H21ClFN5O3/c1-11(2)20(29)19-8-18(27-31-19)21(30)25-12(3)10-28-5-4-17(26-28)13-6-15(22)14(9-24)16(23)7-13/h4-8,11-12,20,29H,10H2,1-3H3,(H,25,30)/t12-,20?/m0/s1
InChIKeyNYQLORQHLAHWIG-SVZXGPMESA-N
MW445.88 g/mol
LogP3.71
Rot. Bonds7

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

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 66576288) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID66576288
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)no1
InChIInChI=1S/C21H21ClFN5O3/c1-11(2)20(29)19-8-18(27-31-19)21(30)25-12(3)10-28-5-4-17(26-28)13-6-15(22)14(9-24)16(23)7-13/h4-8,11-12,20,29H,10H2,1-3H3,(H,25,30)/t12-,20?/m0/s1
InChIKeyNYQLORQHLAHWIG-SVZXGPMESA-N
XLogP3.71
TPSA116.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide (CID 66576288) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide is CC(C)C(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)no1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is NYQLORQHLAHWIG-SVZXGPMESA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-11(2)20(29)19-8-18(27-31-19)21(30)25-12(3)10-28-5-4-17(26-28)13-6-15(22)14(9-24)16(23)7-13/h4-8,11-12,20,29H,10H2,1-3H3,(H,25,30)/t12-,20?/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66576288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).