1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C22H29N3O4 — CID 120699354

IUPAC1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C22H29N3O4/c1-6-29-18-12-22(20(27)28,21(18,4)5)23-19(26)17-9-7-8-16(11-17)13-25-15(3)10-14(2)24-25/h7-11,18H,6,12-13H2,1-5H3,(H,23,26)(H,27,28)
InChIKeyRRZHVGAXGPWGIK-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.94
Rot. Bonds7

About 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699354) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699354
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C22H29N3O4/c1-6-29-18-12-22(20(27)28,21(18,4)5)23-19(26)17-9-7-8-16(11-17)13-25-15(3)10-14(2)24-25/h7-11,18H,6,12-13H2,1-5H3,(H,23,26)(H,27,28)
InChIKeyRRZHVGAXGPWGIK-UHFFFAOYSA-N
XLogP2.94
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402570
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331403
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451087
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35324427
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 35324318
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119456634
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661556
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699354) is 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is RRZHVGAXGPWGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-6-29-18-12-22(20(27)28,21(18,4)5)23-19(26)17-9-7-8-16(11-17)13-25-15(3)10-14(2)24-25/h7-11,18H,6,12-13H2,1-5H3,(H,23,26)(H,27,28).
What are the key properties of 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).