N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide

C19H20N4O4 — CID 72861122

IUPACN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)on1
InChIInChI=1S/C19H20N4O4/c1-12-7-15(27-22-12)8-13-10-26-11-17(13)20-19(25)16-9-18(24)23(21-16)14-5-3-2-4-6-14/h2-7,9,13,17,21H,8,10-11H2,1H3,(H,20,25)/t13-,17+/m1/s1
InChIKeyBKQYQOLXRMYSHB-DYVFJYSZSA-N
MW368.39 g/mol
LogP1.45
Rot. Bonds5

About N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide

N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 72861122) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
PubChem CID72861122
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)on1
InChIInChI=1S/C19H20N4O4/c1-12-7-15(27-22-12)8-13-10-26-11-17(13)20-19(25)16-9-18(24)23(21-16)14-5-3-2-4-6-14/h2-7,9,13,17,21H,8,10-11H2,1H3,(H,20,25)/t13-,17+/m1/s1
InChIKeyBKQYQOLXRMYSHB-DYVFJYSZSA-N
XLogP1.45
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide (CID 72861122) is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide is Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)on1.
What is the InChIKey of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is BKQYQOLXRMYSHB-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12-7-15(27-22-12)8-13-10-26-11-17(13)20-19(25)16-9-18(24)23(21-16)14-5-3-2-4-6-14/h2-7,9,13,17,21H,8,10-11H2,1H3,(H,20,25)/t13-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 72861122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).