N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

C15H23N3O3S — CID 21008591

IUPACN-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)16-14(19)12-8-13(10-4-5-10)18(17-12)11-6-7-22(20,21)9-11/h8,10-11H,4-7,9H2,1-3H3,(H,16,19)
InChIKeyJLWSSJVSGHZZAM-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.65
Rot. Bonds3

About N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (PubChem CID 21008591) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
PubChem CID21008591
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)16-14(19)12-8-13(10-4-5-10)18(17-12)11-6-7-22(20,21)9-11/h8,10-11H,4-7,9H2,1-3H3,(H,16,19)
InChIKeyJLWSSJVSGHZZAM-UHFFFAOYSA-N
XLogP1.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
5-cyclopropyl-N-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008630
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 92583737
5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 110312137
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (CID 21008591) is N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is CC(C)(C)NC(=O)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The InChIKey is JLWSSJVSGHZZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)16-14(19)12-8-13(10-4-5-10)18(17-12)11-6-7-22(20,21)9-11/h8,10-11H,4-7,9H2,1-3H3,(H,16,19).
What are the key properties of N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 21008591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).