(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C23H32ClN5O — CID 39737858

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccccc2N2CCN(CC)CC2)c1Cl
InChIInChI=1S/C23H32ClN5O/c1-4-6-13-29-23(24)19(18(3)26-29)11-12-22(30)25-20-9-7-8-10-21(20)28-16-14-27(5-2)15-17-28/h7-12H,4-6,13-17H2,1-3H3,(H,25,30)/b12-11+
InChIKeyBUYUSBVWZRRBCN-VAWYXSNFSA-N
MW430.00 g/mol
LogP4.44
Rot. Bonds8

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 39737858) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID39737858
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccccc2N2CCN(CC)CC2)c1Cl
InChIInChI=1S/C23H32ClN5O/c1-4-6-13-29-23(24)19(18(3)26-29)11-12-22(30)25-20-9-7-8-10-21(20)28-16-14-27(5-2)15-17-28/h7-12H,4-6,13-17H2,1-3H3,(H,25,30)/b12-11+
InChIKeyBUYUSBVWZRRBCN-VAWYXSNFSA-N
XLogP4.44
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 134016865
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358254
(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 36842556
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869941
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
CID 78829082
(E)-N-(2-pyrrolidin-1-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 35358115
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 43000050
(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)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 39737964

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 39737858) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)Nc2ccccc2N2CCN(CC)CC2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is BUYUSBVWZRRBCN-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-4-6-13-29-23(24)19(18(3)26-29)11-12-22(30)25-20-9-7-8-10-21(20)28-16-14-27(5-2)15-17-28/h7-12H,4-6,13-17H2,1-3H3,(H,25,30)/b12-11+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 430.00 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 39737858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).