N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide

C15H26N4O — CID 114536594

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C2CCCCCN2)n1
InChIInChI=1S/C15H26N4O/c1-12-11-13(2)19(18-12)10-6-9-17-15(20)14-7-4-3-5-8-16-14/h11,14,16H,3-10H2,1-2H3,(H,17,20)
InChIKeyMKTQGQRDPQGMIC-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.54
Rot. Bonds5

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 114536594) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID114536594
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C2CCCCCN2)n1
InChIInChI=1S/C15H26N4O/c1-12-11-13(2)19(18-12)10-6-9-17-15(20)14-7-4-3-5-8-16-14/h11,14,16H,3-10H2,1-2H3,(H,17,20)
InChIKeyMKTQGQRDPQGMIC-UHFFFAOYSA-N
XLogP1.54
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19575124
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopiperazine-2-carboxamide
CID 107437787
3-cyclohexyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 47005374
(1S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 94182966
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737973
2-(cyclopentylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 115574328
1-(3-cyclohexyloxypropyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 86993142
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737976
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
(2R)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 100650872
N-(2,5-dimethylpyrazol-3-yl)piperidine-2-carboxamide
CID 18072575

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide (CID 114536594) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide is Cc1cc(C)n(CCCNC(=O)C2CCCCCN2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide?
The InChIKey is MKTQGQRDPQGMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-12-11-13(2)19(18-12)10-6-9-17-15(20)14-7-4-3-5-8-16-14/h11,14,16H,3-10H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 278.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 114536594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).