3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid

C19H23N5O4 — CID 118062394

IUPAC3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3cccc(C(=O)O)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H23N5O4/c1-19(2,3)21-18(28)23-7-8-24-13(10-23)14(16(20)25)15(22-24)11-5-4-6-12(9-11)17(26)27/h4-6,9H,7-8,10H2,1-3H3,(H2,20,25)(H,21,28)(H,26,27)
InChIKeyOSMINGKAZRDABO-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.67
Rot. Bonds3

About 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid

3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid (PubChem CID 118062394) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid
PubChem CID118062394
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3cccc(C(=O)O)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H23N5O4/c1-19(2,3)21-18(28)23-7-8-24-13(10-23)14(16(20)25)15(22-24)11-5-4-6-12(9-11)17(26)27/h4-6,9H,7-8,10H2,1-3H3,(H2,20,25)(H,21,28)(H,26,27)
InChIKeyOSMINGKAZRDABO-UHFFFAOYSA-N
XLogP1.67
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid (CID 118062394) is 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid is CC(C)(C)NC(=O)N1CCn2nc(-c3cccc(C(=O)O)c3)c(C(N)=O)c2C1.
What is the InChIKey of 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid?
The InChIKey is OSMINGKAZRDABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-19(2,3)21-18(28)23-7-8-24-13(10-23)14(16(20)25)15(22-24)11-5-4-6-12(9-11)17(26)27/h4-6,9H,7-8,10H2,1-3H3,(H2,20,25)(H,21,28)(H,26,27).
What are the key properties of 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid?
3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(tert-butylcarbamoyl)-3-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 118062394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).