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

C25H22N6O3 — CID 58980009

IUPAC1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(C(O)CO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C25H22N6O3/c32-15-22(33)31-14-21(19-10-12-26-24-20(19)11-13-27-24)23(30-31)16-6-8-18(9-7-16)29-25(34)28-17-4-2-1-3-5-17/h1-14,22,32-33H,15H2,(H,26,27)(H2,28,29,34)
InChIKeyGVXRCLFLTQFJPU-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.22
Rot. Bonds6

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

1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 58980009) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID58980009
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(C(O)CO)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C25H22N6O3/c32-15-22(33)31-14-21(19-10-12-26-24-20(19)11-13-27-24)23(30-31)16-6-8-18(9-7-16)29-25(34)28-17-4-2-1-3-5-17/h1-14,22,32-33H,15H2,(H,26,27)(H2,28,29,34)
InChIKeyGVXRCLFLTQFJPU-UHFFFAOYSA-N
XLogP4.22
TPSA128.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 58980009) is 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nn(C(O)CO)cc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is GVXRCLFLTQFJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c32-15-22(33)31-14-21(19-10-12-26-24-20(19)11-13-27-24)23(30-31)16-6-8-18(9-7-16)29-25(34)28-17-4-2-1-3-5-17/h1-14,22,32-33H,15H2,(H,26,27)(H2,28,29,34).
What are the key properties of 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 454.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 58980009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).