4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid

C15H18N4O3 — CID 97405381

IUPAC4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid
SMILESCn1nc(Cn2cccc2)c2c1CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C15H18N4O3/c1-17-13-10-19(14(20)4-5-15(21)22)8-11(13)12(16-17)9-18-6-2-3-7-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,21,22)
InChIKeyWSIQOAFPASMYGQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.98
Rot. Bonds5

About 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid

4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid (PubChem CID 97405381) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid
PubChem CID97405381
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid
SMILESCn1nc(Cn2cccc2)c2c1CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C15H18N4O3/c1-17-13-10-19(14(20)4-5-15(21)22)8-11(13)12(16-17)9-18-6-2-3-7-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,21,22)
InChIKeyWSIQOAFPASMYGQ-UHFFFAOYSA-N
XLogP0.98
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-pyrimidin-2-yl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 97405305
[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 97413568
[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methoxyphenyl)methanone
CID 97405315
furan-3-yl-[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 97405332
2-[1-propan-2-yl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanol
CID 97405383
4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid
CID 158202990
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 46390314
4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66083698
[3-[(dimethylamino)methyl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylthiophen-2-yl)methanone
CID 97405275
[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone
CID 97405017
3-(imidazol-1-ylmethyl)-1-methyl-5-(1H-pyrrol-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 97405313
1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrrol-2-yl)propan-1-one;oxalic acid
CID 155870492

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid (CID 97405381) is 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid is Cn1nc(Cn2cccc2)c2c1CN(C(=O)CCC(=O)O)C2.
What is the InChIKey of 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid?
The InChIKey is WSIQOAFPASMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-17-13-10-19(14(20)4-5-15(21)22)8-11(13)12(16-17)9-18-6-2-3-7-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,21,22).
What are the key properties of 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid?
4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(pyrrol-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 97405381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).