3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide

C16H16BrClN4O3 — CID 171813455

IUPAC3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1C1CCOC1
InChIInChI=1S/C16H16BrClN4O3/c1-8-4-9(18)5-11(15(19)23)14(8)20-16(24)12-6-13(17)21-22(12)10-2-3-25-7-10/h4-6,10H,2-3,7H2,1H3,(H2,19,23)(H,20,24)
InChIKeyFWLMDTWWNYKLKX-UHFFFAOYSA-N
MW427.69 g/mol
LogP2.92
Rot. Bonds4

About 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide

3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide (PubChem CID 171813455) has the molecular formula C16H16BrClN4O3 and a molecular weight of 427.69 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide
PubChem CID171813455
Molecular FormulaC16H16BrClN4O3
Molecular Weight427.69 g/mol
Exact Mass426.01
IUPAC Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1C1CCOC1
InChIInChI=1S/C16H16BrClN4O3/c1-8-4-9(18)5-11(15(19)23)14(8)20-16(24)12-6-13(17)21-22(12)10-2-3-25-7-10/h4-6,10H,2-3,7H2,1H3,(H2,19,23)(H,20,24)
InChIKeyFWLMDTWWNYKLKX-UHFFFAOYSA-N
XLogP2.92
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.69
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide
CID 171813220
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide
CID 171813310
3-bromo-N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-cyclopropylpyrazole-5-carboxamide
CID 171813436
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 171813308
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-cyclopropyl-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 171813343
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171813383
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813239
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993
N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 171813266
3-bromo-N-(2-carbamoyl-4,6-dichlorophenyl)-1-(2,4-difluorophenyl)pyrazole-5-carboxamide
CID 16655010
N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide
CID 89111812
N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813441

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide (CID 171813455) is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1C1CCOC1.
What is the InChIKey of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide?
The InChIKey is FWLMDTWWNYKLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN4O3/c1-8-4-9(18)5-11(15(19)23)14(8)20-16(24)12-6-13(17)21-22(12)10-2-3-25-7-10/h4-6,10H,2-3,7H2,1H3,(H2,19,23)(H,20,24).
What are the key properties of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide?
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide has a molecular weight of 427.69 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 171813455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).