1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

C18H16BrN5O3 — CID 51115206

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H16BrN5O3/c19-13-9-15-16(27-7-6-26-15)10-14(13)23-18(25)21-11-12-2-4-20-17(8-12)24-5-1-3-22-24/h1-5,8-10H,6-7,11H2,(H2,21,23,25)
InChIKeyBZAYKICLRZJBGB-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.12
Rot. Bonds4

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (PubChem CID 51115206) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
PubChem CID51115206
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H16BrN5O3/c19-13-9-15-16(27-7-6-26-15)10-14(13)23-18(25)21-11-12-2-4-20-17(8-12)24-5-1-3-22-24/h1-5,8-10H,6-7,11H2,(H2,21,23,25)
InChIKeyBZAYKICLRZJBGB-UHFFFAOYSA-N
XLogP3.12
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55696253
1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 86856255
1-(2-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886018
1-[(2-methylphenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651512
1-(4-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886002
1-(2-phenylcyclopropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 168955827
4-(aminomethyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]oxane-4-carboxamide;dihydrochloride
CID 120938991
1-(3-bromophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 75414500
1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55698921
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 55619928
1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
CID 168892575
(2S)-2-(dimethylamino)-2-phenyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]acetamide
CID 95165130

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (CID 51115206) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(-n2cccn2)c1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is BZAYKICLRZJBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c19-13-9-15-16(27-7-6-26-15)10-14(13)23-18(25)21-11-12-2-4-20-17(8-12)24-5-1-3-22-24/h1-5,8-10H,6-7,11H2,(H2,21,23,25).
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 430.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 51115206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).