N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine

C16H21N3O — CID 65081807

IUPACN-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine
SMILESc1cnn(Cc2ccc(NC3CCCOCC3)cc2)c1
InChIInChI=1S/C16H21N3O/c1-3-15(8-12-20-11-1)18-16-6-4-14(5-7-16)13-19-10-2-9-17-19/h2,4-7,9-10,15,18H,1,3,8,11-13H2
InChIKeyDRMCTZQIUZPFLD-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.91
Rot. Bonds4

About N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine

N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine (PubChem CID 65081807) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine
PubChem CID65081807
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine
SMILESc1cnn(Cc2ccc(NC3CCCOCC3)cc2)c1
InChIInChI=1S/C16H21N3O/c1-3-15(8-12-20-11-1)18-16-6-4-14(5-7-16)13-19-10-2-9-17-19/h2,4-7,9-10,15,18H,1,3,8,11-13H2
InChIKeyDRMCTZQIUZPFLD-UHFFFAOYSA-N
XLogP2.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(pyrazol-1-ylmethyl)anilino]cyclohexan-1-ol
CID 106594322
N-[4-(pyrazol-1-ylmethyl)phenyl]thian-4-amine
CID 54863506
3-N-[4-(pyrazol-1-ylmethyl)phenyl]cyclopentane-1,3-diamine
CID 79461364
N-(3-methylcyclobutyl)-4-(pyrazol-1-ylmethyl)aniline
CID 104861739
N-(4-pentylphenyl)oxepan-4-amine
CID 65076671
N-(2,2-dimethylcyclopentyl)-4-(pyrazol-1-ylmethyl)aniline
CID 79859948
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine
CID 65081861
N-(2,2-dimethylcyclohexyl)-4-(pyrazol-1-ylmethyl)aniline
CID 79834941
1-cyclohexyl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 60591547
N-(4-ethoxyphenyl)oxepan-4-amine
CID 65076928
N-[4-(pyrazol-1-ylmethyl)phenyl]bicyclo[2.2.1]heptan-2-amine
CID 61308815
4-(oxolane-2-carbonyl)-N-[4-(pyrazol-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 60591485

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine?
The IUPAC name of N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine (CID 65081807) is N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine.
What is the SMILES notation for N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine?
The canonical SMILES for N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine is c1cnn(Cc2ccc(NC3CCCOCC3)cc2)c1.
What is the InChIKey of N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine?
The InChIKey is DRMCTZQIUZPFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-15(8-12-20-11-1)18-16-6-4-14(5-7-16)13-19-10-2-9-17-19/h2,4-7,9-10,15,18H,1,3,8,11-13H2.
What are the key properties of N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine?
N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine is sourced from PubChem (CID 65081807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).