N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide

C15H16BrN3O3S — CID 18102469

IUPACN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16BrN3O3S/c16-13-4-2-1-3-11(13)9-19-14(5-7-17-19)18-15(20)12-6-8-23(21,22)10-12/h1-5,7,12H,6,8-10H2,(H,18,20)
InChIKeyQLHGOYCODUDCSA-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.07
Rot. Bonds4

About N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 18102469) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID18102469
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16BrN3O3S/c16-13-4-2-1-3-11(13)9-19-14(5-7-17-19)18-15(20)12-6-8-23(21,22)10-12/h1-5,7,12H,6,8-10H2,(H,18,20)
InChIKeyQLHGOYCODUDCSA-UHFFFAOYSA-N
XLogP2.07
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclobutanecarboxamide
CID 17406614
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(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 18102424
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-chlorobenzamide
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N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide
CID 18206219
3-amino-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119696113
3-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 112799172
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CID 38996984
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-3-carboxamide;hydrochloride
CID 119274820
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide (CID 18102469) is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide is O=C(Nc1ccnn1Cc1ccccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is QLHGOYCODUDCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c16-13-4-2-1-3-11(13)9-19-14(5-7-17-19)18-15(20)12-6-8-23(21,22)10-12/h1-5,7,12H,6,8-10H2,(H,18,20).
What are the key properties of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 398.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18102469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).