N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide

C18H29N5O2 — CID 171993873

IUPACN-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCCN(CC(=O)N3CCCCCC3)C2)cn1
InChIInChI=1S/C18H29N5O2/c1-21-12-15(11-19-21)18(25)20-16-7-6-8-22(13-16)14-17(24)23-9-4-2-3-5-10-23/h11-12,16H,2-10,13-14H2,1H3,(H,20,25)
InChIKeyAZNBIRURKRALPV-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.02
Rot. Bonds4

About N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide

N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 171993873) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide
PubChem CID171993873
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCCN(CC(=O)N3CCCCCC3)C2)cn1
InChIInChI=1S/C18H29N5O2/c1-21-12-15(11-19-21)18(25)20-16-7-6-8-22(13-16)14-17(24)23-9-4-2-3-5-10-23/h11-12,16H,2-10,13-14H2,1H3,(H,20,25)
InChIKeyAZNBIRURKRALPV-UHFFFAOYSA-N
XLogP1.02
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide (CID 171993873) is N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2CCCN(CC(=O)N3CCCCCC3)C2)cn1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is AZNBIRURKRALPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-21-12-15(11-19-21)18(25)20-16-7-6-8-22(13-16)14-17(24)23-9-4-2-3-5-10-23/h11-12,16H,2-10,13-14H2,1H3,(H,20,25).
What are the key properties of N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide?
N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 171993873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).