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

C19H18ClN5O3 — CID 140668766

IUPAC4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)c1c(C(N)=O)noc1[C@H](C)O
InChIInChI=1S/C19H18ClN5O3/c1-10(16-17(19(22)27)24-28-18(16)11(2)26)9-25-6-5-15(23-25)12-3-4-13(8-21)14(20)7-12/h3-7,10-11,26H,9H2,1-2H3,(H2,22,27)/t10?,11-/m0/s1
InChIKeyWFMXUXQJDPDLGW-DTIOYNMSSA-N
MW399.84 g/mol
LogP3.02
Rot. Bonds6

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

4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide (PubChem CID 140668766) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide
PubChem CID140668766
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)c1c(C(N)=O)noc1[C@H](C)O
InChIInChI=1S/C19H18ClN5O3/c1-10(16-17(19(22)27)24-28-18(16)11(2)26)9-25-6-5-15(23-25)12-3-4-13(8-21)14(20)7-12/h3-7,10-11,26H,9H2,1-2H3,(H2,22,27)/t10?,11-/m0/s1
InChIKeyWFMXUXQJDPDLGW-DTIOYNMSSA-N
XLogP3.02
TPSA130.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
CID 140637597
1-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazole-3-carboxamide
CID 175203286
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 70657098
1-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(furan-2-yl)pyrazole-5-carboxamide
CID 174652992
4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride
CID 70656036
1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide
CID 140594212
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
CID 155550080
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
CID 67171867
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(methanesulfonamidomethyl)-1,2-oxazole-3-carboxamide
CID 70656939
4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 141292690
5-chloro-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazine-2-carboxamide
CID 77147129

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide (CID 140668766) is 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)c1c(C(N)=O)noc1[C@H](C)O.
What is the InChIKey of 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WFMXUXQJDPDLGW-DTIOYNMSSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-10(16-17(19(22)27)24-28-18(16)11(2)26)9-25-6-5-15(23-25)12-3-4-13(8-21)14(20)7-12/h3-7,10-11,26H,9H2,1-2H3,(H2,22,27)/t10?,11-/m0/s1.
What are the key properties of 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 399.84 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140668766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).