1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

C17H16BrN5O — CID 55696253

IUPAC1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESCc1cc(NC(=O)NCc2ccnc(-n3cccn3)c2)ccc1Br
InChIInChI=1S/C17H16BrN5O/c1-12-9-14(3-4-15(12)18)22-17(24)20-11-13-5-7-19-16(10-13)23-8-2-6-21-23/h2-10H,11H2,1H3,(H2,20,22,24)
InChIKeyYSBUNYNWNHAPRP-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.66
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (PubChem CID 55696253) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
PubChem CID55696253
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESCc1cc(NC(=O)NCc2ccnc(-n3cccn3)c2)ccc1Br
InChIInChI=1S/C17H16BrN5O/c1-12-9-14(3-4-15(12)18)22-17(24)20-11-13-5-7-19-16(10-13)23-8-2-6-21-23/h2-10H,11H2,1H3,(H2,20,22,24)
InChIKeyYSBUNYNWNHAPRP-UHFFFAOYSA-N
XLogP3.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886002
1-[(2-methylphenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651512
1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55743443
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 51115206
1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55698921
1-(2-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886018
1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 86856255
4-(methylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]butanamide
CID 119846908
N-methyl-N-propan-2-yl-4-[[(2-pyrazol-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzamide
CID 55746890
4-(methylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]butanamide;dihydrochloride
CID 119846907
4-amino-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pentanamide;dihydrochloride
CID 120564578
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651507

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (CID 55696253) is 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is Cc1cc(NC(=O)NCc2ccnc(-n3cccn3)c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is YSBUNYNWNHAPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O/c1-12-9-14(3-4-15(12)18)22-17(24)20-11-13-5-7-19-16(10-13)23-8-2-6-21-23/h2-10H,11H2,1H3,(H2,20,22,24).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 386.25 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 55696253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).