(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone

C14H15BrN2O — CID 114963862

IUPAC(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)c2ccc(C)cc2Br)cn1
InChIInChI=1S/C14H15BrN2O/c1-3-6-17-9-11(8-16-17)14(18)12-5-4-10(2)7-13(12)15/h4-5,7-9H,3,6H2,1-2H3
InChIKeyIFBFQOZSVVLYGB-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.60
Rot. Bonds4

About (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone

(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone (PubChem CID 114963862) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone
PubChem CID114963862
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)c2ccc(C)cc2Br)cn1
InChIInChI=1S/C14H15BrN2O/c1-3-6-17-9-11(8-16-17)14(18)12-5-4-10(2)7-13(12)15/h4-5,7-9H,3,6H2,1-2H3
InChIKeyIFBFQOZSVVLYGB-UHFFFAOYSA-N
XLogP3.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dibromophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 107944306
(4-fluoro-2-methylphenyl)-(1-propylpyrazol-4-yl)methanone
CID 81274285
(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone
CID 106864825
(2,4-difluoro-5-methylphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963861
(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone
CID 114885302
(5-chloro-2-methoxyphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963832
(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963931
naphthalen-1-yl-(1-propylpyrazol-4-yl)methanone
CID 62717590
(3-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methanone
CID 114963774
naphthalen-2-yl-(1-propylpyrazol-4-yl)methanone
CID 62715712
1-benzothiophen-3-yl-(1-propylpyrazol-4-yl)methanone
CID 114963887
(5-iodothiophen-3-yl)-(1-propylpyrazol-4-yl)methanone
CID 114963905

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone (CID 114963862) is (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)c2ccc(C)cc2Br)cn1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone?
The InChIKey is IFBFQOZSVVLYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-3-6-17-9-11(8-16-17)14(18)12-5-4-10(2)7-13(12)15/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone?
(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone has a molecular weight of 307.19 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 114963862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).