1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid

C19H21N3O3 — CID 119186667

IUPAC1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CC3C(C2)C3(C)C)cc1
InChIInChI=1S/C19H21N3O3/c1-11-14(18(24)25)8-20-22(11)13-6-4-12(5-7-13)17(23)21-9-15-16(10-21)19(15,2)3/h4-8,15-16H,9-10H2,1-3H3,(H,24,25)
InChIKeyQEBQFTXBEMYPJJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.61
Rot. Bonds3

About 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid

1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 119186667) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID119186667
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CC3C(C2)C3(C)C)cc1
InChIInChI=1S/C19H21N3O3/c1-11-14(18(24)25)8-20-22(11)13-6-4-12(5-7-13)17(23)21-9-15-16(10-21)19(15,2)3/h4-8,15-16H,9-10H2,1-3H3,(H,24,25)
InChIKeyQEBQFTXBEMYPJJ-UHFFFAOYSA-N
XLogP2.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
5-methyl-1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 75383497
4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid
CID 125132624
1-[4-[(3R)-3-ethoxypiperidine-1-carbonyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 124683333
5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 154769440
5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167884174
5-methyl-1-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]pyrazole-4-carboxylic acid
CID 119182697
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
[4-[5-methyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59264675
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid (CID 119186667) is 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CC3C(C2)C3(C)C)cc1.
What is the InChIKey of 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is QEBQFTXBEMYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11-14(18(24)25)8-20-22(11)13-6-4-12(5-7-13)17(23)21-9-15-16(10-21)19(15,2)3/h4-8,15-16H,9-10H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 119186667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).