1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide

C16H27N3O2S — CID 111436087

IUPAC1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C16H27N3O2S/c1-15(2,3)19-13(11-6-7-11)8-12(18-19)14(20)17-9-16(4,21)10-22-5/h8,11,21H,6-7,9-10H2,1-5H3,(H,17,20)
InChIKeyVKTCXBVSCAVHAR-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.36
Rot. Bonds6

About 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide

1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide (PubChem CID 111436087) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide
PubChem CID111436087
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C16H27N3O2S/c1-15(2,3)19-13(11-6-7-11)8-12(18-19)14(20)17-9-16(4,21)10-22-5/h8,11,21H,6-7,9-10H2,1-5H3,(H,17,20)
InChIKeyVKTCXBVSCAVHAR-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-5-cyclopropyl-N-[2-(ethylamino)ethyl]pyrazole-3-carboxamide
CID 119504913
5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1,2-oxazole-3-carboxamide
CID 113239583
N-(3-aminobutyl)-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 119495118
methyl 6-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]hexanoate
CID 51085909
1-tert-butyl-5-cyclopropyl-N-[(3-hydroxycyclohexyl)methyl]pyrazole-3-carboxamide
CID 111460279
N-(4-aminocyclohexyl)-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide
CID 119474690
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 111560576
N-[2-(aminomethyl)cyclopentyl]-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide
CID 119600843
2-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-2-cyclopropylacetic acid
CID 119214078
2-[[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243382
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide
CID 119455407
1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide
CID 55868766

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide (CID 111436087) is 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide is CSCC(C)(O)CNC(=O)c1cc(C2CC2)n(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide?
The InChIKey is VKTCXBVSCAVHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-15(2,3)19-13(11-6-7-11)8-12(18-19)14(20)17-9-16(4,21)10-22-5/h8,11,21H,6-7,9-10H2,1-5H3,(H,17,20).
What are the key properties of 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide?
1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide has a molecular weight of 325.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 111436087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).