4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine

C23H44N4O2 — CID 176683830

IUPAC4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine
SMILESCC.CC.CC(=O)C1CCC(C=O)CC1.CNc1cnn(C2CCN(C)CC2)c1
InChIInChI=1S/C10H18N4.C9H14O2.2C2H6/c1-11-9-7-12-14(8-9)10-3-5-13(2)6-4-10;1-7(11)9-4-2-8(6-10)3-5-9;2*1-2/h7-8,10-11H,3-6H2,1-2H3;6,8-9H,2-5H2,1H3;2*1-2H3
InChIKeyBMFCRBDRKWQNLH-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.82
Rot. Bonds4

About 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine

4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine (PubChem CID 176683830) has the molecular formula C23H44N4O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine
PubChem CID176683830
Molecular FormulaC23H44N4O2
Molecular Weight408.63 g/mol
Exact Mass408.35
IUPAC Name4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine
SMILESCC.CC.CC(=O)C1CCC(C=O)CC1.CNc1cnn(C2CCN(C)CC2)c1
InChIInChI=1S/C10H18N4.C9H14O2.2C2H6/c1-11-9-7-12-14(8-9)10-3-5-13(2)6-4-10;1-7(11)9-4-2-8(6-10)3-5-9;2*1-2/h7-8,10-11H,3-6H2,1-2H3;6,8-9H,2-5H2,1H3;2*1-2H3
InChIKeyBMFCRBDRKWQNLH-UHFFFAOYSA-N
XLogP4.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-amine
CID 123761196
1,2-dimethyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]guanidine
CID 154930834
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 167939021
2-methyl-1-methylidene-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]guanidine
CID 154930981
(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]prop-1-en-1-amine
CID 167220167
N-[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]acetamide
CID 130377121
(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane
CID 169136098
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 167966444
5,6-dimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-2-carboxamide
CID 167934182
5-chloro-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 172824528
4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde
CID 155374177
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-azaspiro[3.4]octane-3-carboxamide
CID 138010977

Frequently Asked Questions

What is the IUPAC name of 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
The IUPAC name of 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine (CID 176683830) is 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine.
What is the SMILES notation for 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
The canonical SMILES for 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine is CC.CC.CC(=O)C1CCC(C=O)CC1.CNc1cnn(C2CCN(C)CC2)c1.
What is the InChIKey of 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
The InChIKey is BMFCRBDRKWQNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4.C9H14O2.2C2H6/c1-11-9-7-12-14(8-9)10-3-5-13(2)6-4-10;1-7(11)9-4-2-8(6-10)3-5-9;2*1-2/h7-8,10-11H,3-6H2,1-2H3;6,8-9H,2-5H2,1H3;2*1-2H3.
What are the key properties of 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine has a molecular weight of 408.63 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylcyclohexane-1-carbaldehyde;ethane;N-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine is sourced from PubChem (CID 176683830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).