1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

C25H21BrN6O — CID 44587584

IUPAC1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C25H21BrN6O/c1-2-32-15-20(19-11-12-27-24-22(19)21(26)14-28-24)23(31-32)16-7-6-10-18(13-16)30-25(33)29-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,28)(H2,29,30,33)
InChIKeyRVEQFTVCNSMDSI-UHFFFAOYSA-N
MW501.39 g/mol
LogP6.52
Rot. Bonds5

About 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 44587584) has the molecular formula C25H21BrN6O and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID44587584
Molecular FormulaC25H21BrN6O
Molecular Weight501.39 g/mol
Exact Mass500.10
IUPAC Name1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C25H21BrN6O/c1-2-32-15-20(19-11-12-27-24-22(19)21(26)14-28-24)23(31-32)16-7-6-10-18(13-16)30-25(33)29-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,28)(H2,29,30,33)
InChIKeyRVEQFTVCNSMDSI-UHFFFAOYSA-N
XLogP6.52
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (CID 44587584) is 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1.
What is the InChIKey of 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is RVEQFTVCNSMDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6O/c1-2-32-15-20(19-11-12-27-24-22(19)21(26)14-28-24)23(31-32)16-7-6-10-18(13-16)30-25(33)29-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,28)(H2,29,30,33).
What are the key properties of 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 501.39 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 44587584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).