5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide

C16H13BrClN3O2 — CID 86968268

IUPAC5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13BrClN3O2/c1-10-6-14(17)23-15(10)16(22)19-7-11-8-20-21(9-11)13-4-2-12(18)3-5-13/h2-6,8-9H,7H2,1H3,(H,19,22)
InChIKeyNCLJCFCMFVATHW-UHFFFAOYSA-N
MW394.66 g/mol
LogP4.12
Rot. Bonds4

About 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide

5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide (PubChem CID 86968268) has the molecular formula C16H13BrClN3O2 and a molecular weight of 394.66 g/mol. Its IUPAC name is 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide
PubChem CID86968268
Molecular FormulaC16H13BrClN3O2
Molecular Weight394.66 g/mol
Exact Mass392.99
IUPAC Name5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13BrClN3O2/c1-10-6-14(17)23-15(10)16(22)19-7-11-8-20-21(9-11)13-4-2-12(18)3-5-13/h2-6,8-9H,7H2,1H3,(H,19,22)
InChIKeyNCLJCFCMFVATHW-UHFFFAOYSA-N
XLogP4.12
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-benzofuran-2-carboxamide
CID 86968691
2-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-methoxybenzamide
CID 86968645
N-benzyl-5-bromo-3-methylfuran-2-carboxamide
CID 47242031
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-ethoxypyridine-3-carboxamide
CID 86968541
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 86968449
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 86968387
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 86968285
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
5-bromo-2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 134036052
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111581092

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide (CID 86968268) is 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide is Cc1cc(Br)oc1C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide?
The InChIKey is NCLJCFCMFVATHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O2/c1-10-6-14(17)23-15(10)16(22)19-7-11-8-20-21(9-11)13-4-2-12(18)3-5-13/h2-6,8-9H,7H2,1H3,(H,19,22).
What are the key properties of 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide?
5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide has a molecular weight of 394.66 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 86968268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).