N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide

C15H20ClN3O — CID 4099704

IUPACN-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C15H20ClN3O/c1-19-7-12(16)14(18-19)15(20)17-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,17,20)
InChIKeyHJCKXRWMIHPFLV-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.63
Rot. Bonds2

About N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide

N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide (PubChem CID 4099704) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide
PubChem CID4099704
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C15H20ClN3O/c1-19-7-12(16)14(18-19)15(20)17-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,17,20)
InChIKeyHJCKXRWMIHPFLV-UHFFFAOYSA-N
XLogP2.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide (CID 4099704) is N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1.
What is the InChIKey of N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide?
The InChIKey is HJCKXRWMIHPFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-19-7-12(16)14(18-19)15(20)17-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,17,20).
What are the key properties of N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide?
N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide has a molecular weight of 293.80 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-chloro-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4099704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).