1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide

C19H23N7O3 — CID 3569531

IUPAC1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C19H23N7O3/c1-23-17(16(13-20-23)26(28)29)18(27)22-19-21-14-7-3-4-8-15(14)25(19)12-11-24-9-5-2-6-10-24/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,21,22,27)
InChIKeyXIFTYBQVFSMFPY-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.42
Rot. Bonds6

About 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide

1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide (PubChem CID 3569531) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide
PubChem CID3569531
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C19H23N7O3/c1-23-17(16(13-20-23)26(28)29)18(27)22-19-21-14-7-3-4-8-15(14)25(19)12-11-24-9-5-2-6-10-24/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,21,22,27)
InChIKeyXIFTYBQVFSMFPY-UHFFFAOYSA-N
XLogP2.42
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide (CID 3569531) is 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1CCN1CCCCC1.
What is the InChIKey of 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide?
The InChIKey is XIFTYBQVFSMFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-23-17(16(13-20-23)26(28)29)18(27)22-19-21-14-7-3-4-8-15(14)25(19)12-11-24-9-5-2-6-10-24/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,21,22,27).
What are the key properties of 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide?
1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 3569531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).