N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide

C24H28ClN5O3 — CID 46897068

IUPACN-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c(Cl)c1N1CCOc2ccccc21
InChIInChI=1S/C24H28ClN5O3/c1-29-22(30-6-7-33-17-5-3-2-4-16(17)30)18(25)20(28-29)21(31)27-19-14-8-13-9-15(19)12-24(10-13,11-14)23(26)32/h2-5,13-15,19H,6-12H2,1H3,(H2,26,32)(H,27,31)
InChIKeyGFWLOCGUYGGOFP-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.01
Rot. Bonds4

About N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide

N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 46897068) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide
PubChem CID46897068
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC NameN-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c(Cl)c1N1CCOc2ccccc21
InChIInChI=1S/C24H28ClN5O3/c1-29-22(30-6-7-33-17-5-3-2-4-16(17)30)18(25)20(28-29)21(31)27-19-14-8-13-9-15(19)12-24(10-13,11-14)23(26)32/h2-5,13-15,19H,6-12H2,1H3,(H2,26,32)(H,27,31)
InChIKeyGFWLOCGUYGGOFP-UHFFFAOYSA-N
XLogP3.01
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide (CID 46897068) is N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c(Cl)c1N1CCOc2ccccc21.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is GFWLOCGUYGGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-29-22(30-6-7-33-17-5-3-2-4-16(17)30)18(25)20(28-29)21(31)27-19-14-8-13-9-15(19)12-24(10-13,11-14)23(26)32/h2-5,13-15,19H,6-12H2,1H3,(H2,26,32)(H,27,31).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide?
N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46897068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).