(E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide

C18H28N4O — CID 56756100

IUPAC(E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NC2(CN3CCCC3)CCCCC2)cn1
InChIInChI=1S/C18H28N4O/c1-21-14-16(13-19-21)7-8-17(23)20-18(9-3-2-4-10-18)15-22-11-5-6-12-22/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,20,23)/b8-7+
InChIKeyPPCXUXYTXXZCTD-BQYQJAHWSA-N
MW316.45 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide

(E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide (PubChem CID 56756100) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide
PubChem CID56756100
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NC2(CN3CCCC3)CCCCC2)cn1
InChIInChI=1S/C18H28N4O/c1-21-14-16(13-19-21)7-8-17(23)20-18(9-3-2-4-10-18)15-22-11-5-6-12-22/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,20,23)/b8-7+
InChIKeyPPCXUXYTXXZCTD-BQYQJAHWSA-N
XLogP2.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81157772
(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
4-chloro-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrazole-5-carboxamide
CID 77095105
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-3-(1,5-dimethylpyrazol-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 110008470
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 79039955
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115968812
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103849455
(E)-3-(1-methylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680958
N-(1,3-dihydroxypropan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 77064998
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103843789
(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 104927951

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide (CID 56756100) is (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide is Cn1cc(/C=C/C(=O)NC2(CN3CCCC3)CCCCC2)cn1.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide?
The InChIKey is PPCXUXYTXXZCTD-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H28N4O/c1-21-14-16(13-19-21)7-8-17(23)20-18(9-3-2-4-10-18)15-22-11-5-6-12-22/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,20,23)/b8-7+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide?
(E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide has a molecular weight of 316.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 56756100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).