(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C27H28FN5O — CID 24655416

IUPAC(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(c3ccccc3F)c3nccn3C)c2C)cc1
InChIInChI=1S/C27H28FN5O/c1-18-9-11-21(12-10-18)17-33-20(3)22(19(2)31-33)13-14-25(34)30-26(27-29-15-16-32(27)4)23-7-5-6-8-24(23)28/h5-16,26H,17H2,1-4H3,(H,30,34)/b14-13+
InChIKeyRTINASVKOCISJN-BUHFOSPRSA-N
MW457.55 g/mol
LogP4.65
Rot. Bonds7

About (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 24655416) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID24655416
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(c3ccccc3F)c3nccn3C)c2C)cc1
InChIInChI=1S/C27H28FN5O/c1-18-9-11-21(12-10-18)17-33-20(3)22(19(2)31-33)13-14-25(34)30-26(27-29-15-16-32(27)4)23-7-5-6-8-24(23)28/h5-16,26H,17H2,1-4H3,(H,30,34)/b14-13+
InChIKeyRTINASVKOCISJN-BUHFOSPRSA-N
XLogP4.65
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.65
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

(Z)-3-(2,6-difluorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 94232727
(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 94232728
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
1-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 41430481
2-(3,4-dichlorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25346268
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55453406
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 55444565
1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36505789
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 24655416) is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(c3ccccc3F)c3nccn3C)c2C)cc1.
What is the InChIKey of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is RTINASVKOCISJN-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-18-9-11-21(12-10-18)17-33-20(3)22(19(2)31-33)13-14-25(34)30-26(27-29-15-16-32(27)4)23-7-5-6-8-24(23)28/h5-16,26H,17H2,1-4H3,(H,30,34)/b14-13+.
What are the key properties of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 457.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 24655416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).