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

C28H30N4O2 — CID 40815406

IUPAC1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N(C)C)cc1
InChIInChI=1S/C28H30N4O2/c1-31(2)26(22-14-16-24(34-3)17-15-22)18-29-28(33)25-20-32(19-21-10-6-4-7-11-21)30-27(25)23-12-8-5-9-13-23/h4-17,20,26H,18-19H2,1-3H3,(H,29,33)/t26-/m1/s1
InChIKeyJIHKVEBPGGQHQB-AREMUKBSSA-N
MW454.57 g/mol
LogP4.64
Rot. Bonds9

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

1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 40815406) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
PubChem CID40815406
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N(C)C)cc1
InChIInChI=1S/C28H30N4O2/c1-31(2)26(22-14-16-24(34-3)17-15-22)18-29-28(33)25-20-32(19-21-10-6-4-7-11-21)30-27(25)23-12-8-5-9-13-23/h4-17,20,26H,18-19H2,1-3H3,(H,29,33)/t26-/m1/s1
InChIKeyJIHKVEBPGGQHQB-AREMUKBSSA-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-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
CID 42916251
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 2475115
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
N-(2-amino-2-methylpropyl)-1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 119625953
1-benzyl-3-(4-chlorophenyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyrazole-4-carboxamide
CID 24542676
ethyl N-[2-[[1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 56557916
1-benzyl-3-(4-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 42034029
1-benzyl-N-[(2R)-2-(ethylamino)propyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 120653115
1-benzyl-N-(2-hydroxypropyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 78803173
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 3951994
1-benzyl-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 46592121
1-benzyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpyrazole-4-carboxamide
CID 9301580

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide (CID 40815406) is 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide is COc1ccc([C@@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N(C)C)cc1.
What is the InChIKey of 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is JIHKVEBPGGQHQB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-31(2)26(22-14-16-24(34-3)17-15-22)18-29-28(33)25-20-32(19-21-10-6-4-7-11-21)30-27(25)23-12-8-5-9-13-23/h4-17,20,26H,18-19H2,1-3H3,(H,29,33)/t26-/m1/s1.
What are the key properties of 1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide?
1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-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-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 40815406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).