N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide

C25H23ClN4O2 — CID 25005138

IUPACN-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccc(C#N)cc3)oc12
InChIInChI=1S/C25H23ClN4O2/c1-15-9-21(24(31)28-25(2,3)4)29-30(15)14-19-11-20(26)10-18-12-22(32-23(18)19)17-7-5-16(13-27)6-8-17/h5-12H,14H2,1-4H3,(H,28,31)
InChIKeyAKQPHDYFCMPUOW-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.71
Rot. Bonds4

About N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide

N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide (PubChem CID 25005138) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
PubChem CID25005138
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC NameN-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccc(C#N)cc3)oc12
InChIInChI=1S/C25H23ClN4O2/c1-15-9-21(24(31)28-25(2,3)4)29-30(15)14-19-11-20(26)10-18-12-22(32-23(18)19)17-7-5-16(13-27)6-8-17/h5-12H,14H2,1-4H3,(H,28,31)
InChIKeyAKQPHDYFCMPUOW-UHFFFAOYSA-N
XLogP5.71
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide (CID 25005138) is N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccc(C#N)cc3)oc12.
What is the InChIKey of N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is AKQPHDYFCMPUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-15-9-21(24(31)28-25(2,3)4)29-30(15)14-19-11-20(26)10-18-12-22(32-23(18)19)17-7-5-16(13-27)6-8-17/h5-12H,14H2,1-4H3,(H,28,31).
What are the key properties of N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25005138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).