(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone

C17H28N2O — CID 114963777

IUPAC(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCCC1CCC(C(=O)c2cnn(CCC)c2)CC1
InChIInChI=1S/C17H28N2O/c1-3-5-6-14-7-9-15(10-8-14)17(20)16-12-18-19(13-16)11-4-2/h12-15H,3-11H2,1-2H3
InChIKeyCMFRRHVGOIEDKQ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.47
Rot. Bonds7

About (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone

(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone (PubChem CID 114963777) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone
PubChem CID114963777
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCCC1CCC(C(=O)c2cnn(CCC)c2)CC1
InChIInChI=1S/C17H28N2O/c1-3-5-6-14-7-9-15(10-8-14)17(20)16-12-18-19(13-16)11-4-2/h12-15H,3-11H2,1-2H3
InChIKeyCMFRRHVGOIEDKQ-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone (CID 114963777) is (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone is CCCCC1CCC(C(=O)c2cnn(CCC)c2)CC1.
What is the InChIKey of (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone?
The InChIKey is CMFRRHVGOIEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-5-6-14-7-9-15(10-8-14)17(20)16-12-18-19(13-16)11-4-2/h12-15H,3-11H2,1-2H3.
What are the key properties of (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone?
(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone has a molecular weight of 276.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 114963777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).