1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

C20H23N3O3 — CID 120630002

IUPAC1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(CC1CC2CCC1C2)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C20H23N3O3/c24-19(11-16-9-13-4-5-15(16)8-13)21-12-14-2-1-3-17(10-14)23-7-6-18(22-23)20(25)26/h1-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,(H,21,24)(H,25,26)
InChIKeyZHDBTAOPIGYQCB-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.01
Rot. Bonds6

About 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120630002) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120630002
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(CC1CC2CCC1C2)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C20H23N3O3/c24-19(11-16-9-13-4-5-15(16)8-13)21-12-14-2-1-3-17(10-14)23-7-6-18(22-23)20(25)26/h1-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,(H,21,24)(H,25,26)
InChIKeyZHDBTAOPIGYQCB-UHFFFAOYSA-N
XLogP3.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105116874
5-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]pyridine-2-carboxylic acid
CID 81091312
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629616
1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630057
1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629288
1-[3-[[(1-propanoylpiperidine-2-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629457

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120630002) is 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is O=C(CC1CC2CCC1C2)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is ZHDBTAOPIGYQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-19(11-16-9-13-4-5-15(16)8-13)21-12-14-2-1-3-17(10-14)23-7-6-18(22-23)20(25)26/h1-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,(H,21,24)(H,25,26).
What are the key properties of 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120630002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).