3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

C17H18FN3O4 — CID 130431238

IUPAC3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3F)c2C1
InChIInChI=1S/C17H18FN3O4/c1-17(2,3)25-16(24)21-7-11-13(8-21)19-20-14(11)10-5-4-9(15(22)23)6-12(10)18/h4-6H,7-8H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyFBSAGHYAAZFVKS-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.16
Rot. Bonds2

About 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 130431238) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
PubChem CID130431238
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3F)c2C1
InChIInChI=1S/C17H18FN3O4/c1-17(2,3)25-16(24)21-7-11-13(8-21)19-20-14(11)10-5-4-9(15(22)23)6-12(10)18/h4-6H,7-8H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyFBSAGHYAAZFVKS-UHFFFAOYSA-N
XLogP3.16
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 110476693
3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid
CID 73297169
tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431129
tert-butyl 3-ethoxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570120
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
3-fluoro-4-(1H-indazol-3-yl)benzoic acid
CID 118285872
tert-butyl 3-(4-acetylpiperazine-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576063
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
1-[4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone
CID 42455062
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid
CID 122458025
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 130431238) is 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is CC(C)(C)OC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3F)c2C1.
What is the InChIKey of 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The InChIKey is FBSAGHYAAZFVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-17(2,3)25-16(24)21-7-11-13(8-21)19-20-14(11)10-5-4-9(15(22)23)6-12(10)18/h4-6H,7-8H2,1-3H3,(H,19,20)(H,22,23).
What are the key properties of 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 347.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 130431238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).