1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea

C18H21N5O3 — CID 167846340

IUPAC1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
SMILESCCn1nc(NC(=O)NCc2ccc3c(c2)oc(=O)n3C)cc1C1CC1
InChIInChI=1S/C18H21N5O3/c1-3-23-14(12-5-6-12)9-16(21-23)20-17(24)19-10-11-4-7-13-15(8-11)26-18(25)22(13)2/h4,7-9,12H,3,5-6,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyZFEMQSDHJUTECA-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.55
Rot. Bonds5

About 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea

1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea (PubChem CID 167846340) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
PubChem CID167846340
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
SMILESCCn1nc(NC(=O)NCc2ccc3c(c2)oc(=O)n3C)cc1C1CC1
InChIInChI=1S/C18H21N5O3/c1-3-23-14(12-5-6-12)9-16(21-23)20-17(24)19-10-11-4-7-13-15(8-11)26-18(25)22(13)2/h4,7-9,12H,3,5-6,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyZFEMQSDHJUTECA-UHFFFAOYSA-N
XLogP2.55
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea (CID 167846340) is 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea is CCn1nc(NC(=O)NCc2ccc3c(c2)oc(=O)n3C)cc1C1CC1.
What is the InChIKey of 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea?
The InChIKey is ZFEMQSDHJUTECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-3-23-14(12-5-6-12)9-16(21-23)20-17(24)19-10-11-4-7-13-15(8-11)26-18(25)22(13)2/h4,7-9,12H,3,5-6,10H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea?
1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea has a molecular weight of 355.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea is sourced from PubChem (CID 167846340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).