(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

C23H31ClN4O3S — CID 60621979

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCc2cccc(S(=O)(=O)N3CCCCC3)c2)c1Cl
InChIInChI=1S/C23H31ClN4O3S/c1-3-4-15-28-23(24)21(18(2)26-28)11-12-22(29)25-17-19-9-8-10-20(16-19)32(30,31)27-13-6-5-7-14-27/h8-12,16H,3-7,13-15,17H2,1-2H3,(H,25,29)/b12-11+
InChIKeyDQBDVERSRVVRKS-VAWYXSNFSA-N
MW479.05 g/mol
LogP4.15
Rot. Bonds9

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (PubChem CID 60621979) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
PubChem CID60621979
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCc2cccc(S(=O)(=O)N3CCCCC3)c2)c1Cl
InChIInChI=1S/C23H31ClN4O3S/c1-3-4-15-28-23(24)21(18(2)26-28)11-12-22(29)25-17-19-9-8-10-20(16-19)32(30,31)27-13-6-5-7-14-27/h8-12,16H,3-7,13-15,17H2,1-2H3,(H,25,29)/b12-11+
InChIKeyDQBDVERSRVVRKS-VAWYXSNFSA-N
XLogP4.15
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 54.15
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

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 76879853
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-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
[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-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151667
3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 75942994
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2412940
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590744
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
CID 95285827
4-amino-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 119312860

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (CID 60621979) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NCc2cccc(S(=O)(=O)N3CCCCC3)c2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The InChIKey is DQBDVERSRVVRKS-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H31ClN4O3S/c1-3-4-15-28-23(24)21(18(2)26-28)11-12-22(29)25-17-19-9-8-10-20(16-19)32(30,31)27-13-6-5-7-14-27/h8-12,16H,3-7,13-15,17H2,1-2H3,(H,25,29)/b12-11+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide has a molecular weight of 479.05 g/mol, XLogP of 4.15, 9 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-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 60621979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).