2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid

C17H18N6O4 — CID 19501985

IUPAC2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)Nc2ccc(N3CCCCC3)c3nonc23)n1
InChIInChI=1S/C17H18N6O4/c24-14(25)10-23-9-6-12(19-23)17(26)18-11-4-5-13(16-15(11)20-27-21-16)22-7-2-1-3-8-22/h4-6,9H,1-3,7-8,10H2,(H,18,26)(H,24,25)
InChIKeyPKBWORRDFRDLCW-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.75
Rot. Bonds5

About 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid

2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19501985) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19501985
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)Nc2ccc(N3CCCCC3)c3nonc23)n1
InChIInChI=1S/C17H18N6O4/c24-14(25)10-23-9-6-12(19-23)17(26)18-11-4-5-13(16-15(11)20-27-21-16)22-7-2-1-3-8-22/h4-6,9H,1-3,7-8,10H2,(H,18,26)(H,24,25)
InChIKeyPKBWORRDFRDLCW-UHFFFAOYSA-N
XLogP1.75
TPSA126.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

1-methyl-4-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazole-5-carboxylic acid
CID 19496427
1-(2-fluorophenyl)-3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 17174433
2-[3-(pyridin-4-ylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19500075
4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide
CID 19483470
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide
CID 19490653
2-[3-[(3,5-dimethylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500034
2-[[4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-yl]hydrazinylidene]propanedinitrile
CID 169340242
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pyridine-3-carboxamide
CID 17173598
2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500163
2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500090
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid (CID 19501985) is 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(C(=O)Nc2ccc(N3CCCCC3)c3nonc23)n1.
What is the InChIKey of 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is PKBWORRDFRDLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c24-14(25)10-23-9-6-12(19-23)17(26)18-11-4-5-13(16-15(11)20-27-21-16)22-7-2-1-3-8-22/h4-6,9H,1-3,7-8,10H2,(H,18,26)(H,24,25).
What are the key properties of 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 370.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19501985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).