N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide

C22H22BrN3O2 — CID 52690055

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C22H22BrN3O2/c23-18-6-4-5-17(15-18)22(10-13-28-14-11-22)16-24-21(27)20-9-12-26(25-20)19-7-2-1-3-8-19/h1-9,12,15H,10-11,13-14,16H2,(H,24,27)
InChIKeyNYAKXZUVXHIMEL-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.11
Rot. Bonds5

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 52690055) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID52690055
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C22H22BrN3O2/c23-18-6-4-5-17(15-18)22(10-13-28-14-11-22)16-24-21(27)20-9-12-26(25-20)19-7-2-1-3-8-19/h1-9,12,15H,10-11,13-14,16H2,(H,24,27)
InChIKeyNYAKXZUVXHIMEL-UHFFFAOYSA-N
XLogP4.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 55889380
N-[(3-bromophenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 55651159
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-phenylpyrazole-3-carboxamide
CID 80712093
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 60524795
N-[(4-phenyloxan-4-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 70725146
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide (CID 52690055) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide is O=C(NCC1(c2cccc(Br)c2)CCOCC1)c1ccn(-c2ccccc2)n1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is NYAKXZUVXHIMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c23-18-6-4-5-17(15-18)22(10-13-28-14-11-22)16-24-21(27)20-9-12-26(25-20)19-7-2-1-3-8-19/h1-9,12,15H,10-11,13-14,16H2,(H,24,27).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 440.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 52690055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).