N-[(2S)-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 67173614

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](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)/t11-/m0/s1
InChIKeyAAIOMGQHRIETTG-NSHDSACASA-N
MW431.86 g/mol
LogP3.25
Rot. Bonds6

About N-[(2S)-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-[(2S)-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 67173614) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is N-[(2S)-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-[(2S)-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 CID67173614
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](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)/t11-/m0/s1
InChIKeyAAIOMGQHRIETTG-NSHDSACASA-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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Related Compounds

N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-hydroxycyclobutyl)-1,2-oxazole-3-carboxamide
CID 156596100
N-((S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-(1-hydroxyethyl)isoxazole-3-carboxamide
CID 70656585
N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
CID 166629916
(S)-N-(1-(3-(3-chloro-4-cyano-2-fluorophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-(morpholinomethyl)isoxazole-3-carboxamide
CID 52919829
(S)-5-acetyl-N-(1-(3-(3-chloro-4-cyano-5-fluorophenyl)-1H-pyrazol-1-yl)propan-2-yl)isoxazole-3-carboxamide
CID 52919950
(S)-5-acetyl-N-(2-(3-(3-chloro-4-cyano-5-fluorophenyl)-1H-pyrazol-1-yl)-propyl)isoxazole-3-carboxamide
CID 52920063
N-((S)-1-(3-(3-Chloro-4-cyano-5-fluorophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-(1-hydroxy-2-methylpropyl)isoxazole-3-carboxamide
CID 66576288
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
5-acetyl-N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1,2-oxazole-3-carboxamide
CID 67172913
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
5-acetyl-N-[2-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propyl]-1,2-oxazole-3-carboxamide
CID 70654135
(S)-5-acetyl-N-(1-(3-(3-chloro-4-cyano-2-fluorophenyl)-1H-pyrazol-1-yl) propan-2-yl)isoxazole-3-carboxamide
CID 70655761

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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide (CID 67173614) is N-[(2S)-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-[(2S)-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-[(2S)-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 C[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)(C)O)on1.
What is the InChIKey of N-[(2S)-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-NSHDSACASA-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)/t11-/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-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
N-[(2S)-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-[(2S)-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 67173614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).