3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid

C14H14N4O4 — CID 68717074

IUPAC3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c2c1CN(C(=O)O)C2)OCc1ccccc1
InChIInChI=1S/C14H14N4O4/c19-13(22-8-9-4-2-1-3-5-9)15-12-10-6-18(14(20)21)7-11(10)16-17-12/h1-5H,6-8H2,(H,20,21)(H2,15,16,17,19)
InChIKeyDUJHXWNCVUKQBH-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.15
Rot. Bonds3

About 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid

3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 68717074) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID68717074
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c2c1CN(C(=O)O)C2)OCc1ccccc1
InChIInChI=1S/C14H14N4O4/c19-13(22-8-9-4-2-1-3-5-9)15-12-10-6-18(14(20)21)7-11(10)16-17-12/h1-5H,6-8H2,(H,20,21)(H2,15,16,17,19)
InChIKeyDUJHXWNCVUKQBH-UHFFFAOYSA-N
XLogP2.15
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523708
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-[(2,2-dimethyl-1-oxopropyl)amino]-4,6-dihydro-6,6-dimethyl-, (1S)-2-(dimethylamino)-1-phenylethyl ester
CID 24765998
Benzyl {5-[(1S,3S,4R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}carbamate
CID 86635444
benzyl N-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamate
CID 91342792
benzyl N-[2-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]carbamate
CID 53545337
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 4,6-dihydro-6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethyl-1-oxopropyl)amino]-, (1S)-2-(dimethylamino)-1-phenylethyl ester
CID 76555285
[2-(Dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 143492498
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 24765798
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 24765800
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[(2S)-2-methoxypropanoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 24765995
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 24765996
Benzyl 3-methyl-1H-pyrazol-5-ylcarbamate
CID 53438419

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 68717074) is 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is O=C(Nc1n[nH]c2c1CN(C(=O)O)C2)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is DUJHXWNCVUKQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c19-13(22-8-9-4-2-1-3-5-9)15-12-10-6-18(14(20)21)7-11(10)16-17-12/h1-5H,6-8H2,(H,20,21)(H2,15,16,17,19).
What are the key properties of 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 68717074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).