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

C18H16ClN5O3 — CID 70657098

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(CO)on1
InChIInChI=1S/C18H16ClN5O3/c1-11(21-18(26)17-7-14(10-25)27-23-17)9-24-5-4-16(22-24)12-2-3-13(8-20)15(19)6-12/h2-7,11,25H,9-10H2,1H3,(H,21,26)/t11-/m0/s1
InChIKeyQHIIPWUIAMKTTI-NSHDSACASA-N
MW385.81 g/mol
LogP2.37
Rot. Bonds6

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 70657098) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID70657098
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(CO)on1
InChIInChI=1S/C18H16ClN5O3/c1-11(21-18(26)17-7-14(10-25)27-23-17)9-24-5-4-16(22-24)12-2-3-13(8-20)15(19)6-12/h2-7,11,25H,9-10H2,1H3,(H,21,26)/t11-/m0/s1
InChIKeyQHIIPWUIAMKTTI-NSHDSACASA-N
XLogP2.37
TPSA116.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.37
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-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide (CID 70657098) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-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-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(CO)on1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is QHIIPWUIAMKTTI-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-11(21-18(26)17-7-14(10-25)27-23-17)9-24-5-4-16(22-24)12-2-3-13(8-20)15(19)6-12/h2-7,11,25H,9-10H2,1H3,(H,21,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 385.81 g/mol, XLogP of 2.37, 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-(hydroxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 70657098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).