2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole

C18H17ClN4O — CID 163215609

IUPAC2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole
SMILESCC(C)(C)n1nc(-c2nc3ccc(Cl)cc3[nH]2)cc1-c1ccco1
InChIInChI=1S/C18H17ClN4O/c1-18(2,3)23-15(16-5-4-8-24-16)10-14(22-23)17-20-12-7-6-11(19)9-13(12)21-17/h4-10H,1-3H3,(H,20,21)
InChIKeyMDMLYQRLSMYAKZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP5.09
Rot. Bonds2

About 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole

2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole (PubChem CID 163215609) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole
PubChem CID163215609
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole
SMILESCC(C)(C)n1nc(-c2nc3ccc(Cl)cc3[nH]2)cc1-c1ccco1
InChIInChI=1S/C18H17ClN4O/c1-18(2,3)23-15(16-5-4-8-24-16)10-14(22-23)17-20-12-7-6-11(19)9-13(12)21-17/h4-10H,1-3H3,(H,20,21)
InChIKeyMDMLYQRLSMYAKZ-UHFFFAOYSA-N
XLogP5.09
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.81
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole?
The IUPAC name of 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole (CID 163215609) is 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole.
What is the SMILES notation for 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole?
The canonical SMILES for 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole is CC(C)(C)n1nc(-c2nc3ccc(Cl)cc3[nH]2)cc1-c1ccco1.
What is the InChIKey of 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole?
The InChIKey is MDMLYQRLSMYAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-18(2,3)23-15(16-5-4-8-24-16)10-14(22-23)17-20-12-7-6-11(19)9-13(12)21-17/h4-10H,1-3H3,(H,20,21).
What are the key properties of 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole?
2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole has a molecular weight of 340.81 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-6-chloro-1H-benzimidazole is sourced from PubChem (CID 163215609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).