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

C17H24ClN3O — CID 4622372

IUPACN-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H24ClN3O/c1-3-21-10-14(18)15(19-21)16(22)20(2)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,3-9H2,1-2H3
InChIKeyBWIMJAPUAZVERW-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.60
Rot. Bonds3

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

N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide (PubChem CID 4622372) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide
PubChem CID4622372
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC NameN-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H24ClN3O/c1-3-21-10-14(18)15(19-21)16(22)20(2)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,3-9H2,1-2H3
InChIKeyBWIMJAPUAZVERW-UHFFFAOYSA-N
XLogP3.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-bromo-2-ethyl-N-methylpyrazole-3-carboxamide
CID 3239134
N-(1-adamantyl)-4-chloro-N,1-dimethylpyrazole-3-carboxamide
CID 3694136
N-(1-adamantyl)-4-bromo-N,1-dimethyl-1H-pyrazole-3-carboxamide
CID 4174753
N-(1-adamantyl)-4-chloro-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 7824863
4-Adamantanylpiperazinyl 4-chloro-1-methylpyrazol-5-yl ketone
CID 4576838
[4-(1-Adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6465121
N-(1-adamantyl)-4-bromo-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 3631375
N-(2-adamantyl)-4-chloro-2-methylpyrazole-3-carboxamide
CID 844616
N-(1-adamantyl)-2-ethyl-N-methylpyrazole-3-carboxamide
CID 3612272
4-chloro-N,N-dicyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 4768055
4-chloro-N,N-dicyclohexyl-1-ethyl-1H-pyrazole-3-carboxamide
CID 17020850
N-(1-Adamantyl)-1-(difluoromethyl)-N-methyl-1H-pyrazole-3-carboxamide
CID 4767947

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide (CID 4622372) is N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide is CCn1cc(Cl)c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
The InChIKey is BWIMJAPUAZVERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-3-21-10-14(18)15(19-21)16(22)20(2)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,3-9H2,1-2H3.
What are the key properties of N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide has a molecular weight of 321.85 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4622372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).