1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one

C25H30ClN3O2 — CID 68721991

IUPAC1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn[nH]c2-c2ccc(Cl)cc2)cc1OC(CC)CC
InChIInChI=1S/C25H30ClN3O2/c1-4-7-23(30)22-13-12-20(14-24(22)31-21(5-2)6-3)27-15-18-16-28-29-25(18)17-8-10-19(26)11-9-17/h8-14,16,21,27H,4-7,15H2,1-3H3,(H,28,29)
InChIKeyBVCKMTIPSXBFCQ-UHFFFAOYSA-N
MW439.99 g/mol
LogP6.89
Rot. Bonds11

About 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one

1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one (PubChem CID 68721991) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one
PubChem CID68721991
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn[nH]c2-c2ccc(Cl)cc2)cc1OC(CC)CC
InChIInChI=1S/C25H30ClN3O2/c1-4-7-23(30)22-13-12-20(14-24(22)31-21(5-2)6-3)27-15-18-16-28-29-25(18)17-8-10-19(26)11-9-17/h8-14,16,21,27H,4-7,15H2,1-3H3,(H,28,29)
InChIKeyBVCKMTIPSXBFCQ-UHFFFAOYSA-N
XLogP6.89
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one 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

1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
CID 68724492
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-5-fluoro-4-methylpyridin-2-amine
CID 68721011
3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721703
5-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17433645
4-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]aniline
CID 112839432
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-(methanesulfonamido)propanamide
CID 91797066
4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274520
1-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]benzimidazol-1-yl]butan-1-one
CID 166172615
(1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 30635485
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
5-(4-chlorophenyl)-N-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 20950773

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one?
The IUPAC name of 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one (CID 68721991) is 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one?
The canonical SMILES for 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one is CCCC(=O)c1ccc(NCc2cn[nH]c2-c2ccc(Cl)cc2)cc1OC(CC)CC.
What is the InChIKey of 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one?
The InChIKey is BVCKMTIPSXBFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-4-7-23(30)22-13-12-20(14-24(22)31-21(5-2)6-3)27-15-18-16-28-29-25(18)17-8-10-19(26)11-9-17/h8-14,16,21,27H,4-7,15H2,1-3H3,(H,28,29).
What are the key properties of 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one?
1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one has a molecular weight of 439.99 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]-2-pentan-3-yloxyphenyl]butan-1-one is sourced from PubChem (CID 68721991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).