1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride

C27H28ClN5O2 — CID 68555711

IUPAC1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCC2CCNCC2)nn1Cc1cc(C#N)cc2cc(-c3ccccc3)oc12.Cl
InChIInChI=1S/C27H27N5O2.ClH/c1-18-11-24(27(33)30-16-19-7-9-29-10-8-19)31-32(18)17-23-13-20(15-28)12-22-14-25(34-26(22)23)21-5-3-2-4-6-21;/h2-6,11-14,19,29H,7-10,16-17H2,1H3,(H,30,33);1H
InChIKeySAAXMRLVVUSKEG-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.68
Rot. Bonds6

About 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride

1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride (PubChem CID 68555711) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride
PubChem CID68555711
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCC2CCNCC2)nn1Cc1cc(C#N)cc2cc(-c3ccccc3)oc12.Cl
InChIInChI=1S/C27H27N5O2.ClH/c1-18-11-24(27(33)30-16-19-7-9-29-10-8-19)31-32(18)17-23-13-20(15-28)12-22-14-25(34-26(22)23)21-5-3-2-4-6-21;/h2-6,11-14,19,29H,7-10,16-17H2,1H3,(H,30,33);1H
InChIKeySAAXMRLVVUSKEG-UHFFFAOYSA-N
XLogP4.68
TPSA95.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride (CID 68555711) is 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)NCC2CCNCC2)nn1Cc1cc(C#N)cc2cc(-c3ccccc3)oc12.Cl.
What is the InChIKey of 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride?
The InChIKey is SAAXMRLVVUSKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.ClH/c1-18-11-24(27(33)30-16-19-7-9-29-10-8-19)31-32(18)17-23-13-20(15-28)12-22-14-25(34-26(22)23)21-5-3-2-4-6-21;/h2-6,11-14,19,29H,7-10,16-17H2,1H3,(H,30,33);1H.
What are the key properties of 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride?
1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride has a molecular weight of 490.01 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 68555711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).