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

C25H22N6O2 — CID 46888641

IUPAC1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C25H22N6O2/c32-15-14-31-16-22(20-10-12-26-24-21(20)11-13-27-24)23(30-31)17-6-8-19(9-7-17)29-25(33)28-18-4-2-1-3-5-18/h1-13,16,32H,14-15H2,(H,26,27)(H2,28,29,33)
InChIKeySJHYJOUKZAHFOM-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.73
Rot. Bonds6

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

1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888641) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46888641
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C25H22N6O2/c32-15-14-31-16-22(20-10-12-26-24-21(20)11-13-27-24)23(30-31)17-6-8-19(9-7-17)29-25(33)28-18-4-2-1-3-5-18/h1-13,16,32H,14-15H2,(H,26,27)(H2,28,29,33)
InChIKeySJHYJOUKZAHFOM-UHFFFAOYSA-N
XLogP4.73
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 46888641) is 1-[4-[1-(2-hydroxyethyl)-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-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nn(CCO)cc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is SJHYJOUKZAHFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c32-15-14-31-16-22(20-10-12-26-24-21(20)11-13-27-24)23(30-31)17-6-8-19(9-7-17)29-25(33)28-18-4-2-1-3-5-18/h1-13,16,32H,14-15H2,(H,26,27)(H2,28,29,33).
What are the key properties of 1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 438.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).