[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid

C21H15ClN4O3 — CID 68556147

IUPAC[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid
SMILESCc1cc(NC(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccc(C#N)cc3)oc12
InChIInChI=1S/C21H15ClN4O3/c1-12-6-19(24-21(27)28)25-26(12)11-16-8-17(22)7-15-9-18(29-20(15)16)14-4-2-13(10-23)3-5-14/h2-9H,11H2,1H3,(H,24,25)(H,27,28)
InChIKeySMBMQVJFNKPYGP-UHFFFAOYSA-N
MW406.83 g/mol
LogP5.27
Rot. Bonds4

About [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid

[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid (PubChem CID 68556147) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid
PubChem CID68556147
Molecular FormulaC21H15ClN4O3
Molecular Weight406.83 g/mol
Exact Mass406.08
IUPAC Name[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid
SMILESCc1cc(NC(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccc(C#N)cc3)oc12
InChIInChI=1S/C21H15ClN4O3/c1-12-6-19(24-21(27)28)25-26(12)11-16-8-17(22)7-15-9-18(29-20(15)16)14-4-2-13(10-23)3-5-14/h2-9H,11H2,1H3,(H,24,25)(H,27,28)
InChIKeySMBMQVJFNKPYGP-UHFFFAOYSA-N
XLogP5.27
TPSA104.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
The IUPAC name of [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid (CID 68556147) is [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid.
What is the SMILES notation for [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
The canonical SMILES for [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid is Cc1cc(NC(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccc(C#N)cc3)oc12.
What is the InChIKey of [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
The InChIKey is SMBMQVJFNKPYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c1-12-6-19(24-21(27)28)25-26(12)11-16-8-17(22)7-15-9-18(29-20(15)16)14-4-2-13(10-23)3-5-14/h2-9H,11H2,1H3,(H,24,25)(H,27,28).
What are the key properties of [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid has a molecular weight of 406.83 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid is sourced from PubChem (CID 68556147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).