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

C17H14FN5O — CID 155685419

IUPAC2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1
InChIInChI=1S/C17H14FN5O/c18-14-3-1-12(2-4-14)7-23-9-13-8-22(10-16(13)21-23)17-19-6-5-15(11-24)20-17/h1-6,9,11H,7-8,10H2
InChIKeyMJHPTJYWPQDCNX-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.19
Rot. Bonds4

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

2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde (PubChem CID 155685419) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde
PubChem CID155685419
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1
InChIInChI=1S/C17H14FN5O/c18-14-3-1-12(2-4-14)7-23-9-13-8-22(10-16(13)21-23)17-19-6-5-15(11-24)20-17/h1-6,9,11H,7-8,10H2
InChIKeyMJHPTJYWPQDCNX-UHFFFAOYSA-N
XLogP2.19
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate
CID 155685399
[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
[3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-piperazin-1-ylmethanone
CID 155685416
3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 155685423
(2S,6S)-4-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 95808523
(2R,6R)-4-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 95808524
2-[(4-fluorophenyl)methyl]indazole
CID 66772041
5-(5-chloropyrimidin-2-yl)-1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 56706594
2-[(4-fluorophenyl)methyl]-6-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyridazin-3-one
CID 163356906
[2-[(4-fluorophenyl)methyl]indazol-6-yl]methanol
CID 90133382
1-[(4-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787093

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde (CID 155685419) is 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde is O=Cc1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde?
The InChIKey is MJHPTJYWPQDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-14-3-1-12(2-4-14)7-23-9-13-8-22(10-16(13)21-23)17-19-6-5-15(11-24)20-17/h1-6,9,11H,7-8,10H2.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde?
2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde has a molecular weight of 323.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 155685419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).