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

C26H24N6O3 — CID 46888642

IUPAC1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C26H24N6O3/c33-16-20(34)14-32-15-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-8-19(9-7-17)30-26(35)29-18-4-2-1-3-5-18/h1-13,15,20,33-34H,14,16H2,(H,27,28)(H2,29,30,35)
InChIKeyMRVCHPICZWIIEF-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.09
Rot. Bonds7

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

1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888642) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46888642
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C26H24N6O3/c33-16-20(34)14-32-15-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-8-19(9-7-17)30-26(35)29-18-4-2-1-3-5-18/h1-13,15,20,33-34H,14,16H2,(H,27,28)(H2,29,30,35)
InChIKeyMRVCHPICZWIIEF-UHFFFAOYSA-N
XLogP4.09
TPSA128.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 46888642) is 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is MRVCHPICZWIIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c33-16-20(34)14-32-15-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-8-19(9-7-17)30-26(35)29-18-4-2-1-3-5-18/h1-13,15,20,33-34H,14,16H2,(H,27,28)(H2,29,30,35).
What are the key properties of 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 468.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,3-dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).