3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide

C23H22N6O2 — CID 55647189

IUPAC3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCNc2ncccn2)cc1
InChIInChI=1S/C23H22N6O2/c1-31-19-10-8-17(9-11-19)21-20(16-29(28-21)18-6-3-2-4-7-18)22(30)24-14-15-27-23-25-12-5-13-26-23/h2-13,16H,14-15H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyLFCPIKNVSYCPMF-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.18
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide

3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide (PubChem CID 55647189) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide
PubChem CID55647189
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCNc2ncccn2)cc1
InChIInChI=1S/C23H22N6O2/c1-31-19-10-8-17(9-11-19)21-20(16-29(28-21)18-6-3-2-4-7-18)22(30)24-14-15-27-23-25-12-5-13-26-23/h2-13,16H,14-15H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyLFCPIKNVSYCPMF-UHFFFAOYSA-N
XLogP3.18
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 18204409
3-(4-methoxyphenyl)-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 18205735
N-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55576920
N-[3-(benzimidazol-1-yl)propyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55408128
3-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-2-phenylpropanoic acid
CID 154750619
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
N-(2-bromophenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 23935617
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 2475115
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78867776
N-[2-(4-methoxyphenoxy)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55416323
N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55344475

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide (CID 55647189) is 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCNc2ncccn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
The InChIKey is LFCPIKNVSYCPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-31-19-10-8-17(9-11-19)21-20(16-29(28-21)18-6-3-2-4-7-18)22(30)24-14-15-27-23-25-12-5-13-26-23/h2-13,16H,14-15H2,1H3,(H,24,30)(H,25,26,27).
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55647189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).