1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine

C18H33N3 — CID 82699804

IUPAC1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine
SMILESCCc1nn(CC2CCCCC2)c(CC)c1CC(N)CC
InChIInChI=1S/C18H33N3/c1-4-15(19)12-16-17(5-2)20-21(18(16)6-3)13-14-10-8-7-9-11-14/h14-15H,4-13,19H2,1-3H3
InChIKeyQNGVUDHWZDXBSO-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.87
Rot. Bonds7

About 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine

1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine (PubChem CID 82699804) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine
PubChem CID82699804
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine
SMILESCCc1nn(CC2CCCCC2)c(CC)c1CC(N)CC
InChIInChI=1S/C18H33N3/c1-4-15(19)12-16-17(5-2)20-21(18(16)6-3)13-14-10-8-7-9-11-14/h14-15H,4-13,19H2,1-3H3
InChIKeyQNGVUDHWZDXBSO-UHFFFAOYSA-N
XLogP3.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine (CID 82699804) is 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine is CCc1nn(CC2CCCCC2)c(CC)c1CC(N)CC.
What is the InChIKey of 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine?
The InChIKey is QNGVUDHWZDXBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-4-15(19)12-16-17(5-2)20-21(18(16)6-3)13-14-10-8-7-9-11-14/h14-15H,4-13,19H2,1-3H3.
What are the key properties of 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine?
1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine has a molecular weight of 291.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)-3,5-diethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 82699804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).