N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide

C12H18N4OS — CID 10015784

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide
SMILESCSc1cnn(C(=O)N[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C12H18N4OS/c1-18-10-6-13-16(7-10)12(17)14-11-8-15-4-2-9(11)3-5-15/h6-7,9,11H,2-5,8H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyRRRYEYVOPOFPTH-NSHDSACASA-N
MW266.37 g/mol
LogP1.26
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide (PubChem CID 10015784) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide
PubChem CID10015784
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide
SMILESCSc1cnn(C(=O)N[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C12H18N4OS/c1-18-10-6-13-16(7-10)12(17)14-11-8-15-4-2-9(11)3-5-15/h6-7,9,11H,2-5,8H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyRRRYEYVOPOFPTH-NSHDSACASA-N
XLogP1.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromopyrazole-1-carboxamide
CID 21083535
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide
CID 10085928
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-4-thiophen-3-ylpyrazole-1-carboxamide
CID 21083426
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyclohexylpyrazole-4-carboxamide
CID 74766888
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide
CID 69422647
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952724
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952725
1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-4-methylpiperidine-2-carboxylic acid
CID 114425181
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
CID 90125176
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-3-carboxamide
CID 14578824
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide (CID 10015784) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide is CSc1cnn(C(=O)N[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide?
The InChIKey is RRRYEYVOPOFPTH-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N4OS/c1-18-10-6-13-16(7-10)12(17)14-11-8-15-4-2-9(11)3-5-15/h6-7,9,11H,2-5,8H2,1H3,(H,14,17)/t11-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide is sourced from PubChem (CID 10015784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).