(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone

C14H21BrN2O — CID 114639673

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2c(Br)cnn2C(C)C)CC1
InChIInChI=1S/C14H21BrN2O/c1-9(2)17-13(12(15)8-16-17)14(18)11-6-4-10(3)5-7-11/h8-11H,4-7H2,1-3H3
InChIKeyHWVFPZXJTJACQZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.24
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone (PubChem CID 114639673) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
PubChem CID114639673
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2c(Br)cnn2C(C)C)CC1
InChIInChI=1S/C14H21BrN2O/c1-9(2)17-13(12(15)8-16-17)14(18)11-6-4-10(3)5-7-11/h8-11H,4-7H2,1-3H3
InChIKeyHWVFPZXJTJACQZ-UHFFFAOYSA-N
XLogP4.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 114642283
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopentyl)methanone
CID 107187514
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone
CID 115805405
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylcyclopentyl)methanone
CID 114640773
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone
CID 114641542
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
CID 114671070
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 114640744
cycloheptyl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640723
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone (CID 114639673) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)c2c(Br)cnn2C(C)C)CC1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone?
The InChIKey is HWVFPZXJTJACQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-9(2)17-13(12(15)8-16-17)14(18)11-6-4-10(3)5-7-11/h8-11H,4-7H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone has a molecular weight of 313.24 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 114639673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).