(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone

C14H21BrN2O2 — CID 114642817

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
SMILESCOC1(C(=O)c2c(Br)cnn2C)CCC(C)(C)CC1
InChIInChI=1S/C14H21BrN2O2/c1-13(2)5-7-14(19-4,8-6-13)12(18)11-10(15)9-16-17(11)3/h9H,5-8H2,1-4H3
InChIKeyWLSGOHISYIGKLE-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.35
Rot. Bonds3

About (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone

(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone (PubChem CID 114642817) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
PubChem CID114642817
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
SMILESCOC1(C(=O)c2c(Br)cnn2C)CCC(C)(C)CC1
InChIInChI=1S/C14H21BrN2O2/c1-13(2)5-7-14(19-4,8-6-13)12(18)11-10(15)9-16-17(11)3/h9H,5-8H2,1-4H3
InChIKeyWLSGOHISYIGKLE-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone
CID 114642409
(1-aminocyclopentyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114668649
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
CID 114642722
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925
(4-chloro-1-methylpyrazol-5-yl)-(1-methoxy-3-methylcyclohexyl)methanone
CID 114642790
(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone
CID 115814986
(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone
CID 106461731
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone
CID 114641783
(4-bromo-1-methylpyrazol-5-yl)-pyridazin-4-ylmethanone
CID 105135299
(2-amino-5-fluorophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114642162

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone (CID 114642817) is (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone is COC1(C(=O)c2c(Br)cnn2C)CCC(C)(C)CC1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone?
The InChIKey is WLSGOHISYIGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-13(2)5-7-14(19-4,8-6-13)12(18)11-10(15)9-16-17(11)3/h9H,5-8H2,1-4H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone?
(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone has a molecular weight of 329.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 114642817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).