1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide

C18H21N5O4 — CID 1225551

IUPAC1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H21N5O4/c1-2-22-16(15(12-19-22)23(26)27)17(24)20-14-8-6-13(7-9-14)18(25)21-10-4-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,20,24)
InChIKeyAQABNQGRJQHTGF-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.69
Rot. Bonds5

About 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide

1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide (PubChem CID 1225551) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide
PubChem CID1225551
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H21N5O4/c1-2-22-16(15(12-19-22)23(26)27)17(24)20-14-8-6-13(7-9-14)18(25)21-10-4-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,20,24)
InChIKeyAQABNQGRJQHTGF-UHFFFAOYSA-N
XLogP2.69
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide (CID 1225551) is 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is AQABNQGRJQHTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-2-22-16(15(12-19-22)23(26)27)17(24)20-14-8-6-13(7-9-14)18(25)21-10-4-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,20,24).
What are the key properties of 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide?
1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-N-[4-(piperidine-1-carbonyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 1225551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).