(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

C23H31ClN4O — CID 36842556

IUPAC(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)c1Cl
InChIInChI=1S/C23H31ClN4O/c1-3-4-14-28-23(24)21(18(2)26-28)10-11-22(29)25-20-12-15-27(16-13-20)17-19-8-6-5-7-9-19/h5-11,20H,3-4,12-17H2,1-2H3,(H,25,29)/b11-10+
InChIKeyMDTYVYRDYNPOGR-ZHACJKMWSA-N
MW414.98 g/mol
LogP4.44
Rot. Bonds8

About (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 36842556) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
PubChem CID36842556
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)c1Cl
InChIInChI=1S/C23H31ClN4O/c1-3-4-14-28-23(24)21(18(2)26-28)10-11-22(29)25-20-12-15-27(16-13-20)17-19-8-6-5-7-9-19/h5-11,20H,3-4,12-17H2,1-2H3,(H,25,29)/b11-10+
InChIKeyMDTYVYRDYNPOGR-ZHACJKMWSA-N
XLogP4.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.44
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

(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978812
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide
CID 91943983
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39737858
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069379
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 60621979
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
1-benzyl-5-chloro-N-(1-ethylpiperidin-4-yl)-3-methylpyrazole-4-carboxamide
CID 30768138
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358254
(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide
CID 55638702

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (CID 36842556) is (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)c1Cl.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is MDTYVYRDYNPOGR-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-3-4-14-28-23(24)21(18(2)26-28)10-11-22(29)25-20-12-15-27(16-13-20)17-19-8-6-5-7-9-19/h5-11,20H,3-4,12-17H2,1-2H3,(H,25,29)/b11-10+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 414.98 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 36842556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).