N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide

C19H23N3O3 — CID 71994559

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)NC2C3CCOC3C2(C)C)cc1
InChIInChI=1S/C19H23N3O3/c1-19(2)16(13-8-9-25-17(13)19)21-18(23)14-10-20-22-15(14)11-4-6-12(24-3)7-5-11/h4-7,10,13,16-17H,8-9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyDUOAKGFNNSMCCK-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.63
Rot. Bonds4

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 71994559) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
PubChem CID71994559
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)NC2C3CCOC3C2(C)C)cc1
InChIInChI=1S/C19H23N3O3/c1-19(2)16(13-8-9-25-17(13)19)21-18(23)14-10-20-22-15(14)11-4-6-12(24-3)7-5-11/h4-7,10,13,16-17H,8-9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyDUOAKGFNNSMCCK-UHFFFAOYSA-N
XLogP2.63
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide (CID 71994559) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide is COc1ccc(-c2[nH]ncc2C(=O)NC2C3CCOC3C2(C)C)cc1.
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is DUOAKGFNNSMCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2)16(13-8-9-25-17(13)19)21-18(23)14-10-20-22-15(14)11-4-6-12(24-3)7-5-11/h4-7,10,13,16-17H,8-9H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71994559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).