N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide

C16H22ClN3O — CID 832065

IUPACN-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl
InChIInChI=1S/C16H22ClN3O/c1-8-13(17)15(20(2)19-8)16(21)18-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,3-7H2,1-2H3,(H,18,21)
InChIKeyZYYDXDLWTGIJKC-UHFFFAOYSA-N
MW307.83 g/mol
LogP2.94
Rot. Bonds2

About N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide

N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 832065) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID832065
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl
InChIInChI=1S/C16H22ClN3O/c1-8-13(17)15(20(2)19-8)16(21)18-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,3-7H2,1-2H3,(H,18,21)
InChIKeyZYYDXDLWTGIJKC-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 844562
N-(2-adamantyl)-4-chloro-2-methylpyrazole-3-carboxamide
CID 844616
N-[rel-(3R,4S)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide hydrochloride
CID 72892559
N-(1-Adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-YL]acetamide
CID 4771817
N-(1-adamantyl)-4-chloro-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 17020367
N-(1-Adamantylmethyl)-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 17020537
N-(1-adamantylmethyl)-4-bromo-2,5-dimethylpyrazole-3-carboxamide
CID 17020939
N-(1-adamantyl)-4-chloro-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278133
N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768717
N~3~-(2-Adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768722
N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769522
4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4772040

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide (CID 832065) is N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl.
What is the InChIKey of N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is ZYYDXDLWTGIJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-8-13(17)15(20(2)19-8)16(21)18-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,3-7H2,1-2H3,(H,18,21).
What are the key properties of N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
N-(2-adamantyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 307.83 g/mol, XLogP of 2.94, 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-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 832065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).