(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide

C25H27ClN4O2 — CID 26953980

IUPAC(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C25H27ClN4O2/c1-25(2,3)28-23(32)15-27-22(31)14-13-20-17-30(16-19-11-7-8-12-21(19)26)29-24(20)18-9-5-4-6-10-18/h4-14,17H,15-16H2,1-3H3,(H,27,31)(H,28,32)/b14-13+
InChIKeyDXBBMKRQLLWCJY-BUHFOSPRSA-N
MW450.97 g/mol
LogP4.30
Rot. Bonds7

About (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 26953980) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID26953980
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C25H27ClN4O2/c1-25(2,3)28-23(32)15-27-22(31)14-13-20-17-30(16-19-11-7-8-12-21(19)26)29-24(20)18-9-5-4-6-10-18/h4-14,17H,15-16H2,1-3H3,(H,27,31)(H,28,32)/b14-13+
InChIKeyDXBBMKRQLLWCJY-BUHFOSPRSA-N
XLogP4.30
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46564913
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 46635194
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
(E)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 19287743
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide (CID 26953980) is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide is CC(C)(C)NC(=O)CNC(=O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is DXBBMKRQLLWCJY-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-25(2,3)28-23(32)15-27-22(31)14-13-20-17-30(16-19-11-7-8-12-21(19)26)29-24(20)18-9-5-4-6-10-18/h4-14,17H,15-16H2,1-3H3,(H,27,31)(H,28,32)/b14-13+.
What are the key properties of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 450.97 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 26953980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).