1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea

C24H18ClN5O2 — CID 10114366

IUPAC1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)oc2c1
InChIInChI=1S/C24H18ClN5O2/c1-14-8-9-20-21(10-14)32-23(29-20)19-13-26-30-22(19)15-4-2-6-17(11-15)27-24(31)28-18-7-3-5-16(25)12-18/h2-13H,1H3,(H,26,30)(H2,27,28,31)
InChIKeySORVKFYXDOPBLB-UHFFFAOYSA-N
MW443.89 g/mol
LogP6.49
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea

1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea (PubChem CID 10114366) has the molecular formula C24H18ClN5O2 and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea
PubChem CID10114366
Molecular FormulaC24H18ClN5O2
Molecular Weight443.89 g/mol
Exact Mass443.11
IUPAC Name1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)oc2c1
InChIInChI=1S/C24H18ClN5O2/c1-14-8-9-20-21(10-14)32-23(29-20)19-13-26-30-22(19)15-4-2-6-17(11-15)27-24(31)28-18-7-3-5-16(25)12-18/h2-13H,1H3,(H,26,30)(H2,27,28,31)
InChIKeySORVKFYXDOPBLB-UHFFFAOYSA-N
XLogP6.49
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea (CID 10114366) is 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)oc2c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea?
The InChIKey is SORVKFYXDOPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2/c1-14-8-9-20-21(10-14)32-23(29-20)19-13-26-30-22(19)15-4-2-6-17(11-15)27-24(31)28-18-7-3-5-16(25)12-18/h2-13H,1H3,(H,26,30)(H2,27,28,31).
What are the key properties of 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea?
1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea has a molecular weight of 443.89 g/mol, XLogP of 6.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]urea is sourced from PubChem (CID 10114366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).