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

C25H22N6O — CID 16678105

IUPAC1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C25H22N6O/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32)
InChIKeyBUTSSCBHZQMTEB-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.76
Rot. Bonds5

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

1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 16678105) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID16678105
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C25H22N6O/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32)
InChIKeyBUTSSCBHZQMTEB-UHFFFAOYSA-N
XLogP5.76
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-phenylurea?
The IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 16678105) is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccccc3)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-phenylurea?
The InChIKey is BUTSSCBHZQMTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32).
What are the key properties of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 422.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-phenylurea is sourced from PubChem (CID 16678105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).