N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide

C16H20N4O — CID 79157648

IUPACN-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)N1CCCCCC1
InChIInChI=1S/C16H20N4O/c21-16(20-10-3-1-2-4-11-20)18-14-7-5-6-13(12-14)15-8-9-17-19-15/h5-9,12H,1-4,10-11H2,(H,17,19)(H,18,21)
InChIKeyIKXLFGKLQVAHHI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.48
Rot. Bonds2

About N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide

N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide (PubChem CID 79157648) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide
PubChem CID79157648
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)N1CCCCCC1
InChIInChI=1S/C16H20N4O/c21-16(20-10-3-1-2-4-11-20)18-14-7-5-6-13(12-14)15-8-9-17-19-15/h5-9,12H,1-4,10-11H2,(H,17,19)(H,18,21)
InChIKeyIKXLFGKLQVAHHI-UHFFFAOYSA-N
XLogP3.48
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090086
1-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122090082
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide
CID 118779122
1-phenyl-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 60969581
1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 139434928
N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide
CID 64563413
2-cyclopropyl-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
CID 37044565
N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119707800
[2-[3-(1H-pyrazol-5-yl)phenyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 28881895
N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carboxamide
CID 53013614
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 72888802

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide?
The IUPAC name of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide (CID 79157648) is N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide is O=C(Nc1cccc(-c2ccn[nH]2)c1)N1CCCCCC1.
What is the InChIKey of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide?
The InChIKey is IKXLFGKLQVAHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16(20-10-3-1-2-4-11-20)18-14-7-5-6-13(12-14)15-8-9-17-19-15/h5-9,12H,1-4,10-11H2,(H,17,19)(H,18,21).
What are the key properties of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide?
N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 79157648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).