4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane

C25H31N3O — CID 110188382

IUPAC4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane
SMILESCCOc1c(-c2ccccc2)c(Cc2ccccc2)nn1C1CCCN(C)CC1
InChIInChI=1S/C25H31N3O/c1-3-29-25-24(21-13-8-5-9-14-21)23(19-20-11-6-4-7-12-20)26-28(25)22-15-10-17-27(2)18-16-22/h4-9,11-14,22H,3,10,15-19H2,1-2H3
InChIKeyKJQUCZDBQZYIAY-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.20
Rot. Bonds6

About 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane

4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane (PubChem CID 110188382) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane.

Molecular Properties

Compound Name4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane
PubChem CID110188382
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane
SMILESCCOc1c(-c2ccccc2)c(Cc2ccccc2)nn1C1CCCN(C)CC1
InChIInChI=1S/C25H31N3O/c1-3-29-25-24(21-13-8-5-9-14-21)23(19-20-11-6-4-7-12-20)26-28(25)22-15-10-17-27(2)18-16-22/h4-9,11-14,22H,3,10,15-19H2,1-2H3
InChIKeyKJQUCZDBQZYIAY-UHFFFAOYSA-N
XLogP5.20
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
CID 110187414
2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
CID 110188591
3-methyl-1-(1-methylpiperidin-4-yl)-4-phenylpyrazol-5-amine
CID 3030387
4-(3,5-diphenylpyrazol-1-yl)-1-methylpiperidine
CID 59007278
4-benzyl-1-methylazepane
CID 123177845
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
4-(2-ethylimidazol-1-yl)-1-methylazepane
CID 84734196
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate
CID 71499508
1-(1-methylpyrrolidin-3-yl)-4-phenyl-3-phenylmethoxypyrazole
CID 67014219
N-[(3-ethoxyphenyl)methyl]-1-methylazepan-4-amine
CID 65070534
N-(1-benzylpyrrolidin-3-yl)-1-methylazepan-4-amine
CID 65070074
4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
CID 167005630

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane?
The IUPAC name of 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane (CID 110188382) is 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane.
What is the SMILES notation for 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane?
The canonical SMILES for 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane is CCOc1c(-c2ccccc2)c(Cc2ccccc2)nn1C1CCCN(C)CC1.
What is the InChIKey of 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane?
The InChIKey is KJQUCZDBQZYIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-3-29-25-24(21-13-8-5-9-14-21)23(19-20-11-6-4-7-12-20)26-28(25)22-15-10-17-27(2)18-16-22/h4-9,11-14,22H,3,10,15-19H2,1-2H3.
What are the key properties of 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane?
4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane has a molecular weight of 389.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-5-ethoxy-4-phenylpyrazol-1-yl)-1-methylazepane is sourced from PubChem (CID 110188382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).