[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C26H29ClFN3O3 — CID 6216508

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29ClFN3O3/c1-16-22(25(27)31(30-16)21-4-2-20(28)3-5-21)6-7-24(33)34-14-23(32)29-15-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-7,17-19H,8-15H2,1H3,(H,29,32)/b7-6+
InChIKeyCQVPAYGYOSYZFR-VOTSOKGWSA-N
MW485.99 g/mol
LogP4.86
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 6216508) has the molecular formula C26H29ClFN3O3 and a molecular weight of 485.99 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID6216508
Molecular FormulaC26H29ClFN3O3
Molecular Weight485.99 g/mol
Exact Mass485.19
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29ClFN3O3/c1-16-22(25(27)31(30-16)21-4-2-20(28)3-5-21)6-7-24(33)34-14-23(32)29-15-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-7,17-19H,8-15H2,1H3,(H,29,32)/b7-6+
InChIKeyCQVPAYGYOSYZFR-VOTSOKGWSA-N
XLogP4.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.86
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

[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8923689
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 46805138
[2-(3-cyanoanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4856875
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755636
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 31047582
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 166201250
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492214
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873981
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796434

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 6216508) is [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is CQVPAYGYOSYZFR-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H29ClFN3O3/c1-16-22(25(27)31(30-16)21-4-2-20(28)3-5-21)6-7-24(33)34-14-23(32)29-15-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-7,17-19H,8-15H2,1H3,(H,29,32)/b7-6+.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 485.99 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6216508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).