methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate

C18H16FN5O2 — CID 155685399

IUPACmethyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1
InChIInChI=1S/C18H16FN5O2/c1-26-17(25)15-6-7-20-18(21-15)23-9-13-10-24(22-16(13)11-23)8-12-2-4-14(19)5-3-12/h2-7,10H,8-9,11H2,1H3
InChIKeyFCJSDPIOVKJMFC-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate

methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate (PubChem CID 155685399) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate
PubChem CID155685399
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1
InChIInChI=1S/C18H16FN5O2/c1-26-17(25)15-6-7-20-18(21-15)23-9-13-10-24(22-16(13)11-23)8-12-2-4-14(19)5-3-12/h2-7,10H,8-9,11H2,1H3
InChIKeyFCJSDPIOVKJMFC-UHFFFAOYSA-N
XLogP2.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

[2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 155685431
N-cyclohexyl-2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-methylpyrimidine-4-carboxamide
CID 155685420
2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde
CID 155685419
methyl 2-piperazin-1-ylpyrimidine-4-carboxylate
CID 131596703
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
CID 130267404
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 155685423
[3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-piperazin-1-ylmethanone
CID 155685416
methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate
CID 135356845
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305661
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298973
N-[2-(4-fluorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate (CID 155685399) is methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate is COC(=O)c1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1.
What is the InChIKey of methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate?
The InChIKey is FCJSDPIOVKJMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-26-17(25)15-6-7-20-18(21-15)23-9-13-10-24(22-16(13)11-23)8-12-2-4-14(19)5-3-12/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate?
methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate has a molecular weight of 353.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 155685399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).