4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide

C16H17BrN8O — CID 154806460

IUPAC4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)nc1)N1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C16H17BrN8O/c17-12-9-21-24(11-12)14-3-7-23(8-4-14)16(26)22-13-1-2-15(18-10-13)25-19-5-6-20-25/h1-2,5-6,9-11,14H,3-4,7-8H2,(H,22,26)
InChIKeySJTDHMVNAPEFMU-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.49
Rot. Bonds3

About 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide

4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide (PubChem CID 154806460) has the molecular formula C16H17BrN8O and a molecular weight of 417.27 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide
PubChem CID154806460
Molecular FormulaC16H17BrN8O
Molecular Weight417.27 g/mol
Exact Mass416.07
IUPAC Name4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)nc1)N1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C16H17BrN8O/c17-12-9-21-24(11-12)14-3-7-23(8-4-14)16(26)22-13-1-2-15(18-10-13)25-19-5-6-20-25/h1-2,5-6,9-11,14H,3-4,7-8H2,(H,22,26)
InChIKeySJTDHMVNAPEFMU-UHFFFAOYSA-N
XLogP2.49
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide (CID 154806460) is 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide is O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide?
The InChIKey is SJTDHMVNAPEFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN8O/c17-12-9-21-24(11-12)14-3-7-23(8-4-14)16(26)22-13-1-2-15(18-10-13)25-19-5-6-20-25/h1-2,5-6,9-11,14H,3-4,7-8H2,(H,22,26).
What are the key properties of 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide?
4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide has a molecular weight of 417.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 154806460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).