N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

C18H20BrN3O3S — CID 121035442

IUPACN-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)ccc1Br
InChIInChI=1S/C18H20BrN3O3S/c1-11-8-13(4-5-15(11)19)20-18(23)16-9-17(12-2-3-12)22(21-16)14-6-7-26(24,25)10-14/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3,(H,20,23)
InChIKeyIBHBMCUTIVHSJR-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.44
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (PubChem CID 121035442) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
PubChem CID121035442
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC NameN-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)ccc1Br
InChIInChI=1S/C18H20BrN3O3S/c1-11-8-13(4-5-15(11)19)20-18(23)16-9-17(12-2-3-12)22(21-16)14-6-7-26(24,25)10-14/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3,(H,20,23)
InChIKeyIBHBMCUTIVHSJR-UHFFFAOYSA-N
XLogP3.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475934
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
CID 21008529
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
N-(3-bromo-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662519
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
CID 9125130
N-(3-bromo-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662336

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (CID 121035442) is N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is Cc1cc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The InChIKey is IBHBMCUTIVHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-11-8-13(4-5-15(11)19)20-18(23)16-9-17(12-2-3-12)22(21-16)14-6-7-26(24,25)10-14/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3,(H,20,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 438.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 121035442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).