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

C21H22N6O — CID 46885675

IUPAC3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C21H22N6O/c1-4-27-13-18(16-9-11-22-20-17(16)10-12-23-20)19(25-27)14-5-7-15(8-6-14)24-21(28)26(2)3/h5-13H,4H2,1-3H3,(H,22,23)(H,24,28)
InChIKeyHQTDBFXCCUUCFU-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.21
Rot. Bonds4

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

3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 46885675) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID46885675
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C21H22N6O/c1-4-27-13-18(16-9-11-22-20-17(16)10-12-23-20)19(25-27)14-5-7-15(8-6-14)24-21(28)26(2)3/h5-13H,4H2,1-3H3,(H,22,23)(H,24,28)
InChIKeyHQTDBFXCCUUCFU-UHFFFAOYSA-N
XLogP4.21
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 46885675) is 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is HQTDBFXCCUUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-4-27-13-18(16-9-11-22-20-17(16)10-12-23-20)19(25-27)14-5-7-15(8-6-14)24-21(28)26(2)3/h5-13H,4H2,1-3H3,(H,22,23)(H,24,28).
What are the key properties of 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 374.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 46885675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).