1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea

C26H24N6O2 — CID 44587583

IUPAC1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1
InChIInChI=1S/C26H24N6O2/c1-3-32-16-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-4-7-18(14-17)29-26(33)30-19-8-5-9-20(15-19)34-2/h4-16H,3H2,1-2H3,(H,27,28)(H2,29,30,33)
InChIKeyIMXOZHDOGFUUPQ-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.77
Rot. Bonds6

About 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea

1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 44587583) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID44587583
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1
InChIInChI=1S/C26H24N6O2/c1-3-32-16-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-4-7-18(14-17)29-26(33)30-19-8-5-9-20(15-19)34-2/h4-16H,3H2,1-2H3,(H,27,28)(H2,29,30,33)
InChIKeyIMXOZHDOGFUUPQ-UHFFFAOYSA-N
XLogP5.77
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea (CID 44587583) is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1.
What is the InChIKey of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is IMXOZHDOGFUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-3-32-16-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-4-7-18(14-17)29-26(33)30-19-8-5-9-20(15-19)34-2/h4-16H,3H2,1-2H3,(H,27,28)(H2,29,30,33).
What are the key properties of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 452.52 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 44587583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).