5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C26H34N4O3 — CID 67042817

IUPAC5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(CN(c2cc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)C2CC2)c1
InChIInChI=1S/C26H34N4O3/c1-29-23(30(20-6-7-20)15-16-4-3-5-21(10-16)33-2)11-22(28-29)25(31)27-24-18-8-17-9-19(24)14-26(32,12-17)13-18/h3-5,10-11,17-20,24,32H,6-9,12-15H2,1-2H3,(H,27,31)
InChIKeyAVISCMGEOGAENN-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.27
Rot. Bonds7

About 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 67042817) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID67042817
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(CN(c2cc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)C2CC2)c1
InChIInChI=1S/C26H34N4O3/c1-29-23(30(20-6-7-20)15-16-4-3-5-21(10-16)33-2)11-22(28-29)25(31)27-24-18-8-17-9-19(24)14-26(32,12-17)13-18/h3-5,10-11,17-20,24,32H,6-9,12-15H2,1-2H3,(H,27,31)
InChIKeyAVISCMGEOGAENN-UHFFFAOYSA-N
XLogP3.27
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 67042817) is 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is COc1cccc(CN(c2cc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)C2CC2)c1.
What is the InChIKey of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is AVISCMGEOGAENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-29-23(30(20-6-7-20)15-16-4-3-5-21(10-16)33-2)11-22(28-29)25(31)27-24-18-8-17-9-19(24)14-26(32,12-17)13-18/h3-5,10-11,17-20,24,32H,6-9,12-15H2,1-2H3,(H,27,31).
What are the key properties of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 67042817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).