1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide

C20H31N3O3 — CID 77168395

IUPAC1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C(C)(C)C
InChIInChI=1S/C20H31N3O3/c1-19(2,3)23-16(11-26-4)15(10-21-23)18(24)22-17-13-5-12-6-14(17)9-20(25,7-12)8-13/h10,12-14,17,25H,5-9,11H2,1-4H3,(H,22,24)
InChIKeyNHEWGDPGAMTHIE-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.45
Rot. Bonds4

About 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide

1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 77168395) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide
PubChem CID77168395
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C(C)(C)C
InChIInChI=1S/C20H31N3O3/c1-19(2,3)23-16(11-26-4)15(10-21-23)18(24)22-17-13-5-12-6-14(17)9-20(25,7-12)8-13/h10,12-14,17,25H,5-9,11H2,1-4H3,(H,22,24)
InChIKeyNHEWGDPGAMTHIE-UHFFFAOYSA-N
XLogP2.45
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide (CID 77168395) is 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide is COCc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide?
The InChIKey is NHEWGDPGAMTHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-19(2,3)23-16(11-26-4)15(10-21-23)18(24)22-17-13-5-12-6-14(17)9-20(25,7-12)8-13/h10,12-14,17,25H,5-9,11H2,1-4H3,(H,22,24).
What are the key properties of 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 77168395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).