1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide

C28H30N4O2 — CID 42916251

IUPAC1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N(C)C)c1
InChIInChI=1S/C28H30N4O2/c1-31(2)26(23-15-10-16-24(17-23)34-3)18-29-28(33)25-20-32(19-21-11-6-4-7-12-21)30-27(25)22-13-8-5-9-14-22/h4-17,20,26H,18-19H2,1-3H3,(H,29,33)
InChIKeyXRSGMRIRLBCAHT-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.64
Rot. Bonds9

About 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide

1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 42916251) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
PubChem CID42916251
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N(C)C)c1
InChIInChI=1S/C28H30N4O2/c1-31(2)26(23-15-10-16-24(17-23)34-3)18-29-28(33)25-20-32(19-21-11-6-4-7-12-21)30-27(25)22-13-8-5-9-14-22/h4-17,20,26H,18-19H2,1-3H3,(H,29,33)
InChIKeyXRSGMRIRLBCAHT-UHFFFAOYSA-N
XLogP4.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
CID 40815406
1-benzyl-N-[(2R)-2-(ethylamino)propyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 120653115
1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 112764484
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 2475115
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)benzamide
CID 55337326
methyl 4-[2-[[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 55512860
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008766
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
1-benzyl-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 27514913
1-benzyl-3-(4-chlorophenyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyrazole-4-carboxamide
CID 24542676

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide (CID 42916251) is 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide is COc1cccc(C(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N(C)C)c1.
What is the InChIKey of 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is XRSGMRIRLBCAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-31(2)26(23-15-10-16-24(17-23)34-3)18-29-28(33)25-20-32(19-21-11-6-4-7-12-21)30-27(25)22-13-8-5-9-14-22/h4-17,20,26H,18-19H2,1-3H3,(H,29,33).
What are the key properties of 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 42916251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).