(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C25H29N4O+ — CID 9488536

IUPAC(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C25H28N4O/c1-19-24(20(2)29(27-19)23-11-7-4-8-12-23)13-14-25(30)26-22-15-16-28(18-22)17-21-9-5-3-6-10-21/h3-14,22H,15-18H2,1-2H3,(H,26,30)/p+1/b14-13+/t22-/m0/s1
InChIKeySAVGMNBRYMVNAS-TWLJRWAQSA-O
MW401.53 g/mol
LogP2.48
Rot. Bonds6

About (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 9488536) has the molecular formula C25H29N4O+ and a molecular weight of 401.53 g/mol. Its IUPAC name is (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID9488536
Molecular FormulaC25H29N4O+
Molecular Weight401.53 g/mol
Exact Mass401.23
IUPAC Name(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C25H28N4O/c1-19-24(20(2)29(27-19)23-11-7-4-8-12-23)13-14-25(30)26-22-15-16-28(18-22)17-21-9-5-3-6-10-21/h3-14,22H,15-18H2,1-2H3,(H,26,30)/p+1/b14-13+/t22-/m0/s1
InChIKeySAVGMNBRYMVNAS-TWLJRWAQSA-O
XLogP2.48
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 8590207
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 31797817
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55429860
(E)-N-(3-cyclohexyloxypropyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 38715561
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 9488536) is (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is SAVGMNBRYMVNAS-TWLJRWAQSA-O. The full InChI is InChI=1S/C25H28N4O/c1-19-24(20(2)29(27-19)23-11-7-4-8-12-23)13-14-25(30)26-22-15-16-28(18-22)17-21-9-5-3-6-10-21/h3-14,22H,15-18H2,1-2H3,(H,26,30)/p+1/b14-13+/t22-/m0/s1.
What are the key properties of (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 401.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9488536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).