3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid

C18H22N4O3 — CID 138001686

IUPAC3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid
SMILESCN(C)C(CNC(=O)c1cc(C(=O)O)n(-c2ccccc2)n1)C1CC1
InChIInChI=1S/C18H22N4O3/c1-21(2)16(12-8-9-12)11-19-17(23)14-10-15(18(24)25)22(20-14)13-6-4-3-5-7-13/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyADQNQZKDQDQYKY-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.64
Rot. Bonds7

About 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid

3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid (PubChem CID 138001686) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid
PubChem CID138001686
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid
SMILESCN(C)C(CNC(=O)c1cc(C(=O)O)n(-c2ccccc2)n1)C1CC1
InChIInChI=1S/C18H22N4O3/c1-21(2)16(12-8-9-12)11-19-17(23)14-10-15(18(24)25)22(20-14)13-6-4-3-5-7-13/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyADQNQZKDQDQYKY-UHFFFAOYSA-N
XLogP1.64
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]quinoxaline-2-carboxamide
CID 94159016
1-phenyl-3-N-[(2R)-2-phenylpropyl]pyrazole-3,5-dicarboxamide
CID 95327410
N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 111662424
3-N-(2-amino-2-methylpropyl)-1-phenylpyrazole-3,5-dicarboxamide
CID 119628077
N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 95782203
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962048
N-[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 95091675
1-(2-chlorophenyl)-N-[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 95572722
3-cyclopropyl-N-[2-(diethylamino)-2-phenylethyl]-1-phenylpyrazole-5-carboxamide
CID 18207609
N-(3-cyclopentylpropyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55761903
5-methyl-1-phenyl-N-(2-phenylbutyl)pyrazole-3-carboxamide
CID 55756841
N-(4-hydroxy-2-methylpentyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 111447022

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid (CID 138001686) is 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid is CN(C)C(CNC(=O)c1cc(C(=O)O)n(-c2ccccc2)n1)C1CC1.
What is the InChIKey of 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
The InChIKey is ADQNQZKDQDQYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(2)16(12-8-9-12)11-19-17(23)14-10-15(18(24)25)22(20-14)13-6-4-3-5-7-13/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopropyl-2-(dimethylamino)ethyl]carbamoyl]-1-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 138001686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).