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

C26H24N6O2 — CID 46888643

IUPAC1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CCCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C26H24N6O2/c33-16-4-15-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)18-7-9-20(10-8-18)30-26(34)29-19-5-2-1-3-6-19/h1-3,5-14,17,33H,4,15-16H2,(H,27,28)(H2,29,30,34)
InChIKeyGEUNWTZTVWNSTN-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.12
Rot. Bonds7

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

1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888643) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46888643
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CCCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C26H24N6O2/c33-16-4-15-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)18-7-9-20(10-8-18)30-26(34)29-19-5-2-1-3-6-19/h1-3,5-14,17,33H,4,15-16H2,(H,27,28)(H2,29,30,34)
InChIKeyGEUNWTZTVWNSTN-UHFFFAOYSA-N
XLogP5.12
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 46888643) is 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nn(CCCO)cc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is GEUNWTZTVWNSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c33-16-4-15-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)18-7-9-20(10-8-18)30-26(34)29-19-5-2-1-3-6-19/h1-3,5-14,17,33H,4,15-16H2,(H,27,28)(H2,29,30,34).
What are the key properties of 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 452.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).