1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea

C16H23BrN6O2 — CID 166210019

IUPAC1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea
SMILESCC(C)Oc1ncc(Br)cc1NC(=O)Nc1cnn(CCN(C)C)c1
InChIInChI=1S/C16H23BrN6O2/c1-11(2)25-15-14(7-12(17)8-18-15)21-16(24)20-13-9-19-23(10-13)6-5-22(3)4/h7-11H,5-6H2,1-4H3,(H2,20,21,24)
InChIKeyMEJGDFUKUPBDRD-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.03
Rot. Bonds7

About 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea

1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea (PubChem CID 166210019) has the molecular formula C16H23BrN6O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea
PubChem CID166210019
Molecular FormulaC16H23BrN6O2
Molecular Weight411.30 g/mol
Exact Mass410.11
IUPAC Name1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea
SMILESCC(C)Oc1ncc(Br)cc1NC(=O)Nc1cnn(CCN(C)C)c1
InChIInChI=1S/C16H23BrN6O2/c1-11(2)25-15-14(7-12(17)8-18-15)21-16(24)20-13-9-19-23(10-13)6-5-22(3)4/h7-11H,5-6H2,1-4H3,(H2,20,21,24)
InChIKeyMEJGDFUKUPBDRD-UHFFFAOYSA-N
XLogP3.03
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
CID 110279319
4-bromo-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-methoxy-1-methylpyrazole-3-carboxamide
CID 95744361
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 95744231
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-hydroxy-2-phenylacetamide
CID 111432605
3,4-dichloro-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzamide
CID 49088730
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3,4-difluorobenzamide
CID 49092977
3-tert-butyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 95744342
4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide
CID 96516886
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 95744220
5-[(2-bromophenoxy)methyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]furan-2-carboxamide
CID 95744203
2,4-dichloro-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzamide
CID 49088727
8-bromo-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]naphthalene-1-carboxamide
CID 167831048

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea (CID 166210019) is 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea is CC(C)Oc1ncc(Br)cc1NC(=O)Nc1cnn(CCN(C)C)c1.
What is the InChIKey of 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea?
The InChIKey is MEJGDFUKUPBDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O2/c1-11(2)25-15-14(7-12(17)8-18-15)21-16(24)20-13-9-19-23(10-13)6-5-22(3)4/h7-11H,5-6H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea?
1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea has a molecular weight of 411.30 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-propan-2-yloxy-3-pyridinyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]urea is sourced from PubChem (CID 166210019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).