1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea

C16H18F3N7O — CID 118786909

IUPAC1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)Nc2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C16H18F3N7O/c1-9(8-26-14(16(17,18)19)5-10(2)24-26)7-20-15(27)21-11-3-4-12-13(6-11)23-25-22-12/h3-6,9H,7-8H2,1-2H3,(H2,20,21,27)(H,22,23,25)
InChIKeyHKBRDHLDMWQWQF-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.94
Rot. Bonds5

About 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea

1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea (PubChem CID 118786909) has the molecular formula C16H18F3N7O and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea
PubChem CID118786909
Molecular FormulaC16H18F3N7O
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)Nc2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C16H18F3N7O/c1-9(8-26-14(16(17,18)19)5-10(2)24-26)7-20-15(27)21-11-3-4-12-13(6-11)23-25-22-12/h3-6,9H,7-8H2,1-2H3,(H2,20,21,27)(H,22,23,25)
InChIKeyHKBRDHLDMWQWQF-UHFFFAOYSA-N
XLogP2.94
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(thiadiazol-5-yl)urea
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CID 125173289
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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea (CID 118786909) is 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea is Cc1cc(C(F)(F)F)n(CC(C)CNC(=O)Nc2ccc3n[nH]nc3c2)n1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The InChIKey is HKBRDHLDMWQWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O/c1-9(8-26-14(16(17,18)19)5-10(2)24-26)7-20-15(27)21-11-3-4-12-13(6-11)23-25-22-12/h3-6,9H,7-8H2,1-2H3,(H2,20,21,27)(H,22,23,25).
What are the key properties of 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea has a molecular weight of 381.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea is sourced from PubChem (CID 118786909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).