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

C19H18ClN5O3 — CID 70656585

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide
SMILESCC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)no1
InChIInChI=1S/C19H18ClN5O3/c1-11(22-19(27)17-8-18(12(2)26)28-24-17)10-25-6-5-16(23-25)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,26H,10H2,1-2H3,(H,22,27)/t11-,12?/m0/s1
InChIKeyXNZAUZIEUSYZPC-PXYINDEMSA-N
MW399.84 g/mol
LogP2.93
Rot. Bonds6

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide (PubChem CID 70656585) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide
PubChem CID70656585
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide
SMILESCC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)no1
InChIInChI=1S/C19H18ClN5O3/c1-11(22-19(27)17-8-18(12(2)26)28-24-17)10-25-6-5-16(23-25)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,26H,10H2,1-2H3,(H,22,27)/t11-,12?/m0/s1
InChIKeyXNZAUZIEUSYZPC-PXYINDEMSA-N
XLogP2.93
TPSA116.97 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 ≤ 52.93
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-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide (CID 70656585) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide is CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)no1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is XNZAUZIEUSYZPC-PXYINDEMSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-11(22-19(27)17-8-18(12(2)26)28-24-17)10-25-6-5-16(23-25)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,26H,10H2,1-2H3,(H,22,27)/t11-,12?/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 399.84 g/mol, XLogP of 2.93, 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-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 70656585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).