1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C21H27ClN4O2 — CID 46896998

IUPAC1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NN3CCCCC3)nn(CCCCCCl)c12
InChIInChI=1S/C21H27ClN4O2/c1-15-8-9-16-17(14-15)28-20-18(21(27)24-25-11-5-3-6-12-25)23-26(19(16)20)13-7-2-4-10-22/h8-9,14H,2-7,10-13H2,1H3,(H,24,27)
InChIKeyCMAINXQORZFTOU-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.63
Rot. Bonds7

About 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 46896998) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID46896998
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NN3CCCCC3)nn(CCCCCCl)c12
InChIInChI=1S/C21H27ClN4O2/c1-15-8-9-16-17(14-15)28-20-18(21(27)24-25-11-5-3-6-12-25)23-26(19(16)20)13-7-2-4-10-22/h8-9,14H,2-7,10-13H2,1H3,(H,24,27)
InChIKeyCMAINXQORZFTOU-UHFFFAOYSA-N
XLogP4.63
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 46896998) is 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)NN3CCCCC3)nn(CCCCCCl)c12.
What is the InChIKey of 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is CMAINXQORZFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-15-8-9-16-17(14-15)28-20-18(21(27)24-25-11-5-3-6-12-25)23-26(19(16)20)13-7-2-4-10-22/h8-9,14H,2-7,10-13H2,1H3,(H,24,27).
What are the key properties of 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)-6-methyl-N-piperidin-1-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 46896998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).