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

C25H21ClN6O — CID 44587551

IUPAC1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C25H21ClN6O/c1-2-32-15-22(20-9-11-27-24-21(20)10-12-28-24)23(31-32)16-5-3-7-18(13-16)29-25(33)30-19-8-4-6-17(26)14-19/h3-15H,2H2,1H3,(H,27,28)(H2,29,30,33)
InChIKeyXWRQRFRLQKTFJA-UHFFFAOYSA-N
MW456.94 g/mol
LogP6.41
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (PubChem CID 44587551) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
PubChem CID44587551
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C25H21ClN6O/c1-2-32-15-22(20-9-11-27-24-21(20)10-12-28-24)23(31-32)16-5-3-7-18(13-16)29-25(33)30-19-8-4-6-17(26)14-19/h3-15H,2H2,1H3,(H,27,28)(H2,29,30,33)
InChIKeyXWRQRFRLQKTFJA-UHFFFAOYSA-N
XLogP6.41
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (CID 44587551) is 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The InChIKey is XWRQRFRLQKTFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-2-32-15-22(20-9-11-27-24-21(20)10-12-28-24)23(31-32)16-5-3-7-18(13-16)29-25(33)30-19-8-4-6-17(26)14-19/h3-15H,2H2,1H3,(H,27,28)(H2,29,30,33).
What are the key properties of 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea has a molecular weight of 456.94 g/mol, XLogP of 6.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 44587551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).