2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C19H16BrN5 — CID 123590555

IUPAC2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC=CCC(c1cccc(Br)c1)n1cc(-c2ncc3cc[nH]c3n2)cn1
InChIInChI=1S/C19H16BrN5/c1-2-4-17(13-5-3-6-16(20)9-13)25-12-15(11-23-25)19-22-10-14-7-8-21-18(14)24-19/h2-3,5-12,17H,1,4H2,(H,21,22,24)
InChIKeyKMXCAHDRIFPOME-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.75
Rot. Bonds5

About 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 123590555) has the molecular formula C19H16BrN5 and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID123590555
Molecular FormulaC19H16BrN5
Molecular Weight394.28 g/mol
Exact Mass393.06
IUPAC Name2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC=CCC(c1cccc(Br)c1)n1cc(-c2ncc3cc[nH]c3n2)cn1
InChIInChI=1S/C19H16BrN5/c1-2-4-17(13-5-3-6-16(20)9-13)25-12-15(11-23-25)19-22-10-14-7-8-21-18(14)24-19/h2-3,5-12,17H,1,4H2,(H,21,22,24)
InChIKeyKMXCAHDRIFPOME-UHFFFAOYSA-N
XLogP4.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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PP121
CID 24905142
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CID 72704611
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CID 86275848
3-[4-[2-(4-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 155570099
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
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3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo(1,5-a)pyridin-7-amine
CID 10317619
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 24798741
Incb 18424
CID 50878566
Rovadicitinib
CID 121427554

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 123590555) is 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is C=CCC(c1cccc(Br)c1)n1cc(-c2ncc3cc[nH]c3n2)cn1.
What is the InChIKey of 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is KMXCAHDRIFPOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5/c1-2-4-17(13-5-3-6-16(20)9-13)25-12-15(11-23-25)19-22-10-14-7-8-21-18(14)24-19/h2-3,5-12,17H,1,4H2,(H,21,22,24).
What are the key properties of 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 394.28 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 123590555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).