N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide

C24H26N4O3 — CID 45106488

IUPACN-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)on2)c1
InChIInChI=1S/C24H26N4O3/c1-30-20-4-2-3-18(8-20)21-9-22(31-27-21)23(29)26-19-13-25-28(14-19)24-10-15-5-16(11-24)7-17(6-15)12-24/h2-4,8-9,13-17H,5-7,10-12H2,1H3,(H,26,29)
InChIKeyWIYSRPXRSCEWML-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.72
Rot. Bonds5

About N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide

N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 45106488) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
PubChem CID45106488
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)on2)c1
InChIInChI=1S/C24H26N4O3/c1-30-20-4-2-3-18(8-20)21-9-22(31-27-21)23(29)26-19-13-25-28(14-19)24-10-15-5-16(11-24)7-17(6-15)12-24/h2-4,8-9,13-17H,5-7,10-12H2,1H3,(H,26,29)
InChIKeyWIYSRPXRSCEWML-UHFFFAOYSA-N
XLogP4.72
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide (CID 45106488) is N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide is COc1cccc(-c2cc(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)on2)c1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is WIYSRPXRSCEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-20-4-2-3-18(8-20)21-9-22(31-27-21)23(29)26-19-13-25-28(14-19)24-10-15-5-16(11-24)7-17(6-15)12-24/h2-4,8-9,13-17H,5-7,10-12H2,1H3,(H,26,29).
What are the key properties of N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45106488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).