N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide

C20H27N5O2 — CID 87037167

IUPACN-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C20H27N5O2/c26-19(16-25-13-7-10-22-25)23-18-9-6-8-17(14-18)15-21-20(27)24-11-4-2-1-3-5-12-24/h6-10,13-14H,1-5,11-12,15-16H2,(H,21,27)(H,23,26)
InChIKeyBOQSUKJMUKEOML-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.00
Rot. Bonds5

About N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide

N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide (PubChem CID 87037167) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
PubChem CID87037167
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C20H27N5O2/c26-19(16-25-13-7-10-22-25)23-18-9-6-8-17(14-18)15-21-20(27)24-11-4-2-1-3-5-12-24/h6-10,13-14H,1-5,11-12,15-16H2,(H,21,27)(H,23,26)
InChIKeyBOQSUKJMUKEOML-UHFFFAOYSA-N
XLogP3.00
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-phenyl-4-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]piperidine-1,4-dicarboxamide
CID 55979110
2-(4-piperidin-1-ylsulfonylphenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide
CID 55978727
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
CID 71886224
N-[3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111324532
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
N-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111320171
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-[3-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 87037168
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55954809
1-propylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55978346
2-amino-3-methoxy-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 120986988

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide?
The IUPAC name of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide (CID 87037167) is N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide.
What is the SMILES notation for N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide?
The canonical SMILES for N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide is O=C(Cn1cccn1)Nc1cccc(CNC(=O)N2CCCCCCC2)c1.
What is the InChIKey of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide?
The InChIKey is BOQSUKJMUKEOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-19(16-25-13-7-10-22-25)23-18-9-6-8-17(14-18)15-21-20(27)24-11-4-2-1-3-5-12-24/h6-10,13-14H,1-5,11-12,15-16H2,(H,21,27)(H,23,26).
What are the key properties of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide?
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide is sourced from PubChem (CID 87037167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).