1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

C24H23N7O — CID 59703326

IUPAC1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)NC3=CNCC=C3)cc2)n1
InChIInChI=1S/C24H23N7O/c1-2-31-15-21(19-9-12-26-23-20(19)10-13-27-23)22(30-31)16-5-7-17(8-6-16)28-24(32)29-18-4-3-11-25-14-18/h3-10,12-15,25H,2,11H2,1H3,(H,26,27)(H2,28,29,32)
InChIKeySSXZCANNKIVCQC-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.24
Rot. Bonds5

About 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (PubChem CID 59703326) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
PubChem CID59703326
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)NC3=CNCC=C3)cc2)n1
InChIInChI=1S/C24H23N7O/c1-2-31-15-21(19-9-12-26-23-20(19)10-13-27-23)22(30-31)16-5-7-17(8-6-16)28-24(32)29-18-4-3-11-25-14-18/h3-10,12-15,25H,2,11H2,1H3,(H,26,27)(H2,28,29,32)
InChIKeySSXZCANNKIVCQC-UHFFFAOYSA-N
XLogP4.24
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The IUPAC name of 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (CID 59703326) is 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The canonical SMILES for 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)NC3=CNCC=C3)cc2)n1.
What is the InChIKey of 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The InChIKey is SSXZCANNKIVCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-2-31-15-21(19-9-12-26-23-20(19)10-13-27-23)22(30-31)16-5-7-17(8-6-16)28-24(32)29-18-4-3-11-25-14-18/h3-10,12-15,25H,2,11H2,1H3,(H,26,27)(H2,28,29,32).
What are the key properties of 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea has a molecular weight of 425.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 59703326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).