N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C15H11BrClN3O2S — CID 91378573

IUPACN-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESO=C(NCc1cc(=O)n(-c2ccc(Br)cc2)[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C15H11BrClN3O2S/c16-9-1-3-11(4-2-9)20-14(21)7-10(19-20)8-18-15(22)12-5-6-13(17)23-12/h1-7,19H,8H2,(H,18,22)
InChIKeyXOJQXFGDAVZGLU-UHFFFAOYSA-N
MW412.70 g/mol
LogP3.57
Rot. Bonds4

About N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 91378573) has the molecular formula C15H11BrClN3O2S and a molecular weight of 412.70 g/mol. Its IUPAC name is N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID91378573
Molecular FormulaC15H11BrClN3O2S
Molecular Weight412.70 g/mol
Exact Mass410.94
IUPAC NameN-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESO=C(NCc1cc(=O)n(-c2ccc(Br)cc2)[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C15H11BrClN3O2S/c16-9-1-3-11(4-2-9)20-14(21)7-10(19-20)8-18-15(22)12-5-6-13(17)23-12/h1-7,19H,8H2,(H,18,22)
InChIKeyXOJQXFGDAVZGLU-UHFFFAOYSA-N
XLogP3.57
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62276684
N-[(5-bromothiophen-2-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 32775594
N-[(4-aminophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62278190
5-chloro-N-[[1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 24986898
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide;methane
CID 159457229
5-chloro-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 9165422
5-chloro-N-[(2,5-dimethylfuran-3-yl)methyl]thiophene-2-carboxamide
CID 90536055
5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722902
N-[[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11696940
5-chloro-N-[[3-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722878
5-chloro-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 9392714
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(6-oxo-1H-pyridin-3-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 24760753

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 91378573) is N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is O=C(NCc1cc(=O)n(-c2ccc(Br)cc2)[nH]1)c1ccc(Cl)s1.
What is the InChIKey of N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is XOJQXFGDAVZGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O2S/c16-9-1-3-11(4-2-9)20-14(21)7-10(19-20)8-18-15(22)12-5-6-13(17)23-12/h1-7,19H,8H2,(H,18,22).
What are the key properties of N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 412.70 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91378573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).