N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide

C27H29N5O2 — CID 156904376

IUPACN-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCN(C)CCCOc1cc(N)cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C27H29N5O2/c1-31(2)14-9-15-34-24-17-21(28)16-22(18-24)29-27(33)25-19-32(23-12-7-4-8-13-23)30-26(25)20-10-5-3-6-11-20/h3-8,10-13,16-19H,9,14-15,28H2,1-2H3,(H,29,33)
InChIKeyVMFUVSKTBITUBB-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.70
Rot. Bonds9

About N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide

N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 156904376) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID156904376
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCN(C)CCCOc1cc(N)cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C27H29N5O2/c1-31(2)14-9-15-34-24-17-21(28)16-22(18-24)29-27(33)25-19-32(23-12-7-4-8-13-23)30-26(25)20-10-5-3-6-11-20/h3-8,10-13,16-19H,9,14-15,28H2,1-2H3,(H,29,33)
InChIKeyVMFUVSKTBITUBB-UHFFFAOYSA-N
XLogP4.70
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)formamido]propanamide
CID 23648343
4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
N-(3-methoxyphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850352
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
Tert-butyl 4-{4-[(2,3-dihydro-1,4-benzodioxin-6-YL)carbamoyl]-1-phenyl-1H-pyrazol-5-YL}piperidine-1-carboxylate
CID 16024196
2-(3-methoxy-4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226375

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 156904376) is N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide is CN(C)CCCOc1cc(N)cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1.
What is the InChIKey of N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is VMFUVSKTBITUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-31(2)14-9-15-34-24-17-21(28)16-22(18-24)29-27(33)25-19-32(23-12-7-4-8-13-23)30-26(25)20-10-5-3-6-11-20/h3-8,10-13,16-19H,9,14-15,28H2,1-2H3,(H,29,33).
What are the key properties of N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 156904376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).